[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate

C184H220N24O20S5 — CID 158020763

IUPAC[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21.CC(C)NC(=O)O[C@@H]1CCC[C@H]1[C@@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.CN(C)C(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@@H]1CCC[C@H]1OC(=O)N1CCC1.N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)N1CCC1
InChIInChI=1S/2C37H43N5O4S.C37H45N5O4S.C37H46N4O4S.C36H43N5O4S/c2*38-27-37(29-6-2-1-3-7-29,34-8-4-9-35(34)46-36(43)41-20-5-21-41)30-16-22-40(23-17-30)24-28-25-42(26-28)31-10-12-32(13-11-31)47(44,45)33-14-18-39-19-15-33;1-27(2)40-36(43)46-35-10-6-9-34(35)37(26-38,29-7-4-3-5-8-29)30-17-21-41(22-18-30)23-28-24-42(25-28)31-11-13-32(14-12-31)47(44,45)33-15-19-39-20-16-33;1-27(42)45-36-9-5-8-35(36)37(26-39(2)25-29-6-3-4-7-34(29)37)30-16-20-40(21-17-30)22-28-23-41(24-28)31-10-12-32(13-11-31)46(43,44)33-14-18-38-19-15-33;1-39(2)35(42)45-34-10-6-9-33(34)36(26-37,28-7-4-3-5-8-28)29-17-21-40(22-18-29)23-27-24-41(25-27)30-11-13-31(14-12-30)46(43,44)32-15-19-38-20-16-32/h2*1-3,6-7,10-15,18-19,28,30,34-35H,4-5,8-9,16-17,20-26H2;3-5,7-8,11-16,19-20,27-28,30,34-35H,6,9-10,17-18,21-25H2,1-2H3,(H,40,43);3-4,6-7,10-15,18-19,28,30,35-36H,5,8-9,16-17,20-26H2,1-2H3;3-5,7-8,11-16,19-20,27,29,33-34H,6,9-10,17-18,21-25H2,1-2H3/t2*34-,35-,37?;34-,35-,37+;35-,36-,37?;33-,34-,36?/m10100/s1
InChIKeyFGAOBUPPHDLRJL-ZHUYLEKFSA-N
MW3248.27 g/mol
LogP27.47
Rot. Bonds45

About [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate

[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate (PubChem CID 158020763) has the molecular formula C184H220N24O20S5 and a molecular weight of 3248.27 g/mol. Its IUPAC name is [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate
PubChem CID158020763
Molecular FormulaC184H220N24O20S5
Molecular Weight3248.27 g/mol
Exact Mass3245.55
IUPAC Name[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21.CC(C)NC(=O)O[C@@H]1CCC[C@H]1[C@@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.CN(C)C(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@@H]1CCC[C@H]1OC(=O)N1CCC1.N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)N1CCC1
InChIInChI=1S/2C37H43N5O4S.C37H45N5O4S.C37H46N4O4S.C36H43N5O4S/c2*38-27-37(29-6-2-1-3-7-29,34-8-4-9-35(34)46-36(43)41-20-5-21-41)30-16-22-40(23-17-30)24-28-25-42(26-28)31-10-12-32(13-11-31)47(44,45)33-14-18-39-19-15-33;1-27(2)40-36(43)46-35-10-6-9-34(35)37(26-38,29-7-4-3-5-8-29)30-17-21-41(22-18-30)23-28-24-42(25-28)31-11-13-32(14-12-31)47(44,45)33-15-19-39-20-16-33;1-27(42)45-36-9-5-8-35(36)37(26-39(2)25-29-6-3-4-7-34(29)37)30-16-20-40(21-17-30)22-28-23-41(24-28)31-10-12-32(13-11-31)46(43,44)33-14-18-38-19-15-33;1-39(2)35(42)45-34-10-6-9-33(34)36(26-37,28-7-4-3-5-8-28)29-17-21-40(22-18-29)23-27-24-41(25-27)30-11-13-31(14-12-30)46(43,44)32-15-19-38-20-16-32/h2*1-3,6-7,10-15,18-19,28,30,34-35H,4-5,8-9,16-17,20-26H2;3-5,7-8,11-16,19-20,27-28,30,34-35H,6,9-10,17-18,21-25H2,1-2H3,(H,40,43);3-4,6-7,10-15,18-19,28,30,35-36H,5,8-9,16-17,20-26H2,1-2H3;3-5,7-8,11-16,19-20,27,29,33-34H,6,9-10,17-18,21-25H2,1-2H3/t2*34-,35-,37?;34-,35-,37+;35-,36-,37?;33-,34-,36?/m10100/s1
InChIKeyFGAOBUPPHDLRJL-ZHUYLEKFSA-N
XLogP27.47
TPSA519.20 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds45
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003248.27
LogP ≤ 527.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate with MolForge

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Related Compounds

[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
[(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 142446689
[(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 166724190
[(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 142446742
1-[(1S,2R)-2-[4-[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;[(1S,2R)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;[(1R,2S)-2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(2-methylphenyl)methyl]cyclopentyl] acetate;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;1-[(1S,2R)-2-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-propan-2-yl-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea;N-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]acetamide;1-[(1S,2R)-2-[2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl]-3-methylurea
CID 161243739
[(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 159886012
[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
CID 156535565
N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
CID 166724129
2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile
CID 156545252
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
CID 147044225

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate?
The IUPAC name of [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate (CID 158020763) is [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate is CC(=O)O[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21.CC(C)NC(=O)O[C@@H]1CCC[C@H]1[C@@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.CN(C)C(=O)O[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@@H]1CCC[C@H]1OC(=O)N1CCC1.N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)N1CCC1.
What is the InChIKey of [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate?
The InChIKey is FGAOBUPPHDLRJL-ZHUYLEKFSA-N. The full InChI is InChI=1S/2C37H43N5O4S.C37H45N5O4S.C37H46N4O4S.C36H43N5O4S/c2*38-27-37(29-6-2-1-3-7-29,34-8-4-9-35(34)46-36(43)41-20-5-21-41)30-16-22-40(23-17-30)24-28-25-42(26-28)31-10-12-32(13-11-31)47(44,45)33-14-18-39-19-15-33;1-27(2)40-36(43)46-35-10-6-9-34(35)37(26-38,29-7-4-3-5-8-29)30-17-21-41(22-18-30)23-28-24-42(25-28)31-11-13-32(14-12-31)47(44,45)33-15-19-39-20-16-33;1-27(42)45-36-9-5-8-35(36)37(26-39(2)25-29-6-3-4-7-34(29)37)30-16-20-40(21-17-30)22-28-23-41(24-28)31-10-12-32(13-11-31)46(43,44)33-14-18-38-19-15-33;1-39(2)35(42)45-34-10-6-9-33(34)36(26-37,28-7-4-3-5-8-28)29-17-21-40(22-18-29)23-27-24-41(25-27)30-11-13-31(14-12-30)46(43,44)32-15-19-38-20-16-32/h2*1-3,6-7,10-15,18-19,28,30,34-35H,4-5,8-9,16-17,20-26H2;3-5,7-8,11-16,19-20,27-28,30,34-35H,6,9-10,17-18,21-25H2,1-2H3,(H,40,43);3-4,6-7,10-15,18-19,28,30,35-36H,5,8-9,16-17,20-26H2,1-2H3;3-5,7-8,11-16,19-20,27,29,33-34H,6,9-10,17-18,21-25H2,1-2H3/t2*34-,35-,37?;34-,35-,37+;35-,36-,37?;33-,34-,36?/m10100/s1.
What are the key properties of [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate?
[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate has a molecular weight of 3248.27 g/mol, XLogP of 27.47, 45 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1R,2S)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] azetidine-1-carboxylate;[(1S,2R)-2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N,N-dimethylcarbamate;[(1R,2S)-2-[(R)-cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2R)-2-[2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] acetate is sourced from PubChem (CID 158020763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).