(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C33H39N3O2S — CID 98271192

IUPAC(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(CN2CCC(CNC(=O)[C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)c1
InChIInChI=1S/C33H39N3O2S/c1-23-8-6-9-25(20-23)22-35-17-15-24(16-18-35)21-34-32(37)30-27-12-4-5-13-28(27)33(38)36(26-10-2-3-11-26)31(30)29-14-7-19-39-29/h4-9,12-14,19-20,24,26,30-31H,2-3,10-11,15-18,21-22H2,1H3,(H,34,37)/t30-,31+/m0/s1
InChIKeyYDXLFGZOYLHKAQ-IOWSJCHKSA-N
MW541.76 g/mol
LogP6.31
Rot. Bonds7

About (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98271192) has the molecular formula C33H39N3O2S and a molecular weight of 541.76 g/mol. Its IUPAC name is (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID98271192
Molecular FormulaC33H39N3O2S
Molecular Weight541.76 g/mol
Exact Mass541.28
IUPAC Name(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(CN2CCC(CNC(=O)[C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)c1
InChIInChI=1S/C33H39N3O2S/c1-23-8-6-9-25(20-23)22-35-17-15-24(16-18-35)21-34-32(37)30-27-12-4-5-13-28(27)33(38)36(26-10-2-3-11-26)31(30)29-14-7-19-39-29/h4-9,12-14,19-20,24,26,30-31H,2-3,10-11,15-18,21-22H2,1H3,(H,34,37)/t30-,31+/m0/s1
InChIKeyYDXLFGZOYLHKAQ-IOWSJCHKSA-N
XLogP6.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(3R,4R)-2-cyclopentyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686672
(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686643
(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686633
(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946
2-cyclopentyl-1-oxo-N-(pyridin-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549432
(3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98271183
(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704728
(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891956
2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549441
2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46273501
2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549503

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98271192) is (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is Cc1cccc(CN2CCC(CNC(=O)[C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)c1.
What is the InChIKey of (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YDXLFGZOYLHKAQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H39N3O2S/c1-23-8-6-9-25(20-23)22-35-17-15-24(16-18-35)21-34-32(37)30-27-12-4-5-13-28(27)33(38)36(26-10-2-3-11-26)31(30)29-14-7-19-39-29/h4-9,12-14,19-20,24,26,30-31H,2-3,10-11,15-18,21-22H2,1H3,(H,34,37)/t30-,31+/m0/s1.
What are the key properties of (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 541.76 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98271192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).