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

C27H30N2O3S — CID 22549503

IUPAC2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(CCc1ccco1)NC(=O)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1
InChIInChI=1S/C27H30N2O3S/c1-18(14-15-20-10-6-16-32-20)28-26(30)24-21-11-4-5-12-22(21)27(31)29(19-8-2-3-9-19)25(24)23-13-7-17-33-23/h4-7,10-13,16-19,24-25H,2-3,8-9,14-15H2,1H3,(H,28,30)
InChIKeyDFVHTQMMUQLZSR-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.70
Rot. Bonds7

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

2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549503) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549503
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(CCc1ccco1)NC(=O)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1
InChIInChI=1S/C27H30N2O3S/c1-18(14-15-20-10-6-16-32-20)28-26(30)24-21-11-4-5-12-22(21)27(31)29(19-8-2-3-9-19)25(24)23-13-7-17-33-23/h4-7,10-13,16-19,24-25H,2-3,8-9,14-15H2,1H3,(H,28,30)
InChIKeyDFVHTQMMUQLZSR-UHFFFAOYSA-N
XLogP5.70
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946
N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549508
2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549441
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
(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
2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549325
2-cyclopentyl-1-oxo-N-(pyridin-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549432
(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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419474
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549503) is 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(CCc1ccco1)NC(=O)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1.
What is the InChIKey of 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DFVHTQMMUQLZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-18(14-15-20-10-6-16-32-20)28-26(30)24-21-11-4-5-12-22(21)27(31)29(19-8-2-3-9-19)25(24)23-13-7-17-33-23/h4-7,10-13,16-19,24-25H,2-3,8-9,14-15H2,1H3,(H,28,30).
What are the key properties of 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).