4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane

C73H97FN8O4S22 — CID 160633636

IUPAC4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane
SMILESC.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CNC3)CC2)C1.O=S(=O)(c1ccncc1)c1ccc(F)cc1.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C36H46N4O2S.C25H39N3.C11H8FNO2S.CH4.S11.S9/c1-2-38-26-29-7-3-6-10-35(29)36(27-38,30-8-4-5-9-30)31-17-21-39(22-18-31)23-28-24-40(25-28)32-11-13-33(14-12-32)43(41,42)34-15-19-37-20-16-34;1-2-27-18-21-7-3-6-10-24(21)25(19-27,22-8-4-5-9-22)23-11-13-28(14-12-23)17-20-15-26-16-20;12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h3,6-7,10-16,19-20,28,30-31H,2,4-5,8-9,17-18,21-27H2,1H3;3,6-7,10,20,22-23,26H,2,4-5,8-9,11-19H2,1H3;1-8H;1H4;;
InChIKeyRIGAIUQAIHZVEP-UHFFFAOYSA-N
MW1875.10 g/mol
LogP12.55
Rot. Bonds15

About 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane

4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane (PubChem CID 160633636) has the molecular formula C73H97FN8O4S22 and a molecular weight of 1875.10 g/mol. Its IUPAC name is 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane.

Molecular Properties

Compound Name4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane
PubChem CID160633636
Molecular FormulaC73H97FN8O4S22
Molecular Weight1875.10 g/mol
Exact Mass1872.15
IUPAC Name4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane
SMILESC.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CNC3)CC2)C1.O=S(=O)(c1ccncc1)c1ccc(F)cc1.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C36H46N4O2S.C25H39N3.C11H8FNO2S.CH4.S11.S9/c1-2-38-26-29-7-3-6-10-35(29)36(27-38,30-8-4-5-9-30)31-17-21-39(22-18-31)23-28-24-40(25-28)32-11-13-33(14-12-32)43(41,42)34-15-19-37-20-16-34;1-2-27-18-21-7-3-6-10-24(21)25(19-27,22-8-4-5-9-22)23-11-13-28(14-12-23)17-20-15-26-16-20;12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h3,6-7,10-16,19-20,28,30-31H,2,4-5,8-9,17-18,21-27H2,1H3;3,6-7,10,20,22-23,26H,2,4-5,8-9,11-19H2,1H3;1-8H;1H4;;
InChIKeyRIGAIUQAIHZVEP-UHFFFAOYSA-N
XLogP12.55
TPSA122.29 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.10
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane with MolForge

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Related Compounds

4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine
CID 166724235
N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine
CID 166724205
4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline
CID 145397388
2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-5-isocyanopyridine;5-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-2-isocyanopyridine;2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]pyrimidine;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline
CID 161081719
1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine
CID 158693140
1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen
CID 145397504
1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline
CID 166724206
1-[(2S)-1-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea
CID 145397294
[(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-[(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane?
The IUPAC name of 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane (CID 160633636) is 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane.
What is the SMILES notation for 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane?
The canonical SMILES for 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane is C.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1.CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CNC3)CC2)C1.O=S(=O)(c1ccncc1)c1ccc(F)cc1.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane?
The InChIKey is RIGAIUQAIHZVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O2S.C25H39N3.C11H8FNO2S.CH4.S11.S9/c1-2-38-26-29-7-3-6-10-35(29)36(27-38,30-8-4-5-9-30)31-17-21-39(22-18-31)23-28-24-40(25-28)32-11-13-33(14-12-32)43(41,42)34-15-19-37-20-16-34;1-2-27-18-21-7-3-6-10-24(21)25(19-27,22-8-4-5-9-22)23-11-13-28(14-12-23)17-20-15-26-16-20;12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h3,6-7,10-16,19-20,28,30-31H,2,4-5,8-9,17-18,21-27H2,1H3;3,6-7,10,20,22-23,26H,2,4-5,8-9,11-19H2,1H3;1-8H;1H4;;.
What are the key properties of 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane?
4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane has a molecular weight of 1875.10 g/mol, XLogP of 12.55, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane is sourced from PubChem (CID 160633636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).