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

C27H28N2O3S — CID 22549486

IUPAC2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)c1
InChIInChI=1S/C27H28N2O3S/c1-32-20-11-6-8-18(16-20)17-28-26(30)24-21-12-4-5-13-22(21)27(31)29(19-9-2-3-10-19)25(24)23-14-7-15-33-23/h4-8,11-16,19,24-25H,2-3,9-10,17H2,1H3,(H,28,30)
InChIKeyQUTQFXYCIYPKAH-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.30
Rot. Bonds6

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

2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549486) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549486
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)c1
InChIInChI=1S/C27H28N2O3S/c1-32-20-11-6-8-18(16-20)17-28-26(30)24-21-12-4-5-13-22(21)27(31)29(19-9-2-3-10-19)25(24)23-14-7-15-33-23/h4-8,11-16,19,24-25H,2-3,9-10,17H2,1H3,(H,28,30)
InChIKeyQUTQFXYCIYPKAH-UHFFFAOYSA-N
XLogP5.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
2-cyclopentyl-1-oxo-N-(pyridin-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549432
(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
(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
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113377
(3R,4R)-2-cyclopentyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686672
(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686633
(3R,4S)-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020648
(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946
(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419474
(3S,4S)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704725
(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704728

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549486) is 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cccc(CNC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)c1.
What is the InChIKey of 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QUTQFXYCIYPKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-32-20-11-6-8-18(16-20)17-28-26(30)24-21-12-4-5-13-22(21)27(31)29(19-9-2-3-10-19)25(24)23-14-7-15-33-23/h4-8,11-16,19,24-25H,2-3,9-10,17H2,1H3,(H,28,30).
What are the key properties of 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).