(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate

C35H39Cl2N3O6S2 — CID 163493853

IUPAC(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC1(OC(=O)c2cc(CCNC(=O)[C@@H]3c4ccccc4C(=O)N([C@H]4CCCC[C@@H]4NS(C)(=O)=O)[C@H]3c3ccc(Cl)cc3Cl)cs2)CCC1
InChIInChI=1S/C35H39Cl2N3O6S2/c1-35(15-7-16-35)46-34(43)29-18-21(20-47-29)14-17-38-32(41)30-23-8-3-4-9-24(23)33(42)40(31(30)25-13-12-22(36)19-26(25)37)28-11-6-5-10-27(28)39-48(2,44)45/h3-4,8-9,12-13,18-20,27-28,30-31,39H,5-7,10-11,14-17H2,1-2H3,(H,38,41)/t27-,28-,30+,31-/m0/s1
InChIKeyCOZDXBORLALGRK-ZFFOCMCDSA-N
MW732.75 g/mol
LogP6.65
Rot. Bonds10

About (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate

(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate (PubChem CID 163493853) has the molecular formula C35H39Cl2N3O6S2 and a molecular weight of 732.75 g/mol. Its IUPAC name is (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
PubChem CID163493853
Molecular FormulaC35H39Cl2N3O6S2
Molecular Weight732.75 g/mol
Exact Mass731.17
IUPAC Name(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC1(OC(=O)c2cc(CCNC(=O)[C@@H]3c4ccccc4C(=O)N([C@H]4CCCC[C@@H]4NS(C)(=O)=O)[C@H]3c3ccc(Cl)cc3Cl)cs2)CCC1
InChIInChI=1S/C35H39Cl2N3O6S2/c1-35(15-7-16-35)46-34(43)29-18-21(20-47-29)14-17-38-32(41)30-23-8-3-4-9-24(23)33(42)40(31(30)25-13-12-22(36)19-26(25)37)28-11-6-5-10-27(28)39-48(2,44)45/h3-4,8-9,12-13,18-20,27-28,30-31,39H,5-7,10-11,14-17H2,1-2H3,(H,38,41)/t27-,28-,30+,31-/m0/s1
InChIKeyCOZDXBORLALGRK-ZFFOCMCDSA-N
XLogP6.65
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 137390339
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 118421505
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478252
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478207
5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59478607
ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 137390246
2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
CID 70850037
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479117
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(4-methylsulfonylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479148
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137389810
[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate
CID 59478374

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate (CID 163493853) is (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate is CC1(OC(=O)c2cc(CCNC(=O)[C@@H]3c4ccccc4C(=O)N([C@H]4CCCC[C@@H]4NS(C)(=O)=O)[C@H]3c3ccc(Cl)cc3Cl)cs2)CCC1.
What is the InChIKey of (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
The InChIKey is COZDXBORLALGRK-ZFFOCMCDSA-N. The full InChI is InChI=1S/C35H39Cl2N3O6S2/c1-35(15-7-16-35)46-34(43)29-18-21(20-47-29)14-17-38-32(41)30-23-8-3-4-9-24(23)33(42)40(31(30)25-13-12-22(36)19-26(25)37)28-11-6-5-10-27(28)39-48(2,44)45/h3-4,8-9,12-13,18-20,27-28,30-31,39H,5-7,10-11,14-17H2,1-2H3,(H,38,41)/t27-,28-,30+,31-/m0/s1.
What are the key properties of (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate has a molecular weight of 732.75 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 163493853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).