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

C36H53N5O3S — CID 145397294

IUPAC1-[(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
SMILESCCC[C@@H](CC1(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CN(CC)Cc2ccccc21)NC(=O)NC
InChIInChI=1S/C36H53N5O3S/c1-4-8-30(38-35(42)37-3)21-36(26-39(5-2)25-28-9-6-7-10-34(28)36)29-17-19-40(20-18-29)22-27-23-41(24-27)31-11-13-32(14-12-31)45(43,44)33-15-16-33/h6-7,9-14,27,29-30,33H,4-5,8,15-26H2,1-3H3,(H2,37,38,42)/t30-,36?/m0/s1
InChIKeyVPDDFNFCYBUJKU-GYSVSWRBSA-N
MW635.92 g/mol
LogP5.03
Rot. Bonds12

About 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

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 (PubChem CID 145397294) has the molecular formula C36H53N5O3S and a molecular weight of 635.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID145397294
Molecular FormulaC36H53N5O3S
Molecular Weight635.92 g/mol
Exact Mass635.39
IUPAC Name1-[(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
SMILESCCC[C@@H](CC1(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CN(CC)Cc2ccccc21)NC(=O)NC
InChIInChI=1S/C36H53N5O3S/c1-4-8-30(38-35(42)37-3)21-36(26-39(5-2)25-28-9-6-7-10-34(28)36)29-17-19-40(20-18-29)22-27-23-41(24-27)31-11-13-32(14-12-31)45(43,44)33-15-16-33/h6-7,9-14,27,29-30,33H,4-5,8,15-26H2,1-3H3,(H2,37,38,42)/t30-,36?/m0/s1
InChIKeyVPDDFNFCYBUJKU-GYSVSWRBSA-N
XLogP5.03
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[(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-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine
CID 158693140
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
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
[(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-[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
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
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
methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 145397279
4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline
CID 145397388
[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate
CID 166724373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](CC1(C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CN(CC)Cc2ccccc21)NC(=O)NC.
What is the InChIKey of 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?
The InChIKey is VPDDFNFCYBUJKU-GYSVSWRBSA-N. The full InChI is InChI=1S/C36H53N5O3S/c1-4-8-30(38-35(42)37-3)21-36(26-39(5-2)25-28-9-6-7-10-34(28)36)29-17-19-40(20-18-29)22-27-23-41(24-27)31-11-13-32(14-12-31)45(43,44)33-15-16-33/h6-7,9-14,27,29-30,33H,4-5,8,15-26H2,1-3H3,(H2,37,38,42)/t30-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 635.92 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145397294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).