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

C26H33N3O2S — CID 129419474

IUPAC(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
InChIInChI=1S/C26H33N3O2S/c1-2-28-15-7-11-19(28)17-27-25(30)23-20-12-5-6-13-21(20)26(31)29(18-9-3-4-10-18)24(23)22-14-8-16-32-22/h5-6,8,12-14,16,18-19,23-24H,2-4,7,9-11,15,17H2,1H3,(H,27,30)/t19-,23-,24+/m1/s1
InChIKeyLBPCMQHXRCHVBN-FOVJLYNBSA-N
MW451.64 g/mol
LogP4.57
Rot. Bonds6

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

(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 129419474) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID129419474
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
InChIInChI=1S/C26H33N3O2S/c1-2-28-15-7-11-19(28)17-27-25(30)23-20-12-5-6-13-21(20)26(31)29(18-9-3-4-10-18)24(23)22-14-8-16-32-22/h5-6,8,12-14,16,18-19,23-24H,2-4,7,9-11,15,17H2,1H3,(H,27,30)/t19-,23-,24+/m1/s1
InChIKeyLBPCMQHXRCHVBN-FOVJLYNBSA-N
XLogP4.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
(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
2-cyclopentyl-1-oxo-N-(pyridin-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549432
(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891956
(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
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(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-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549441
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 129419474) is (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1.
What is the InChIKey of (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LBPCMQHXRCHVBN-FOVJLYNBSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-2-28-15-7-11-19(28)17-27-25(30)23-20-12-5-6-13-21(20)26(31)29(18-9-3-4-10-18)24(23)22-14-8-16-32-22/h5-6,8,12-14,16,18-19,23-24H,2-4,7,9-11,15,17H2,1H3,(H,27,30)/t19-,23-,24+/m1/s1.
What are the key properties of (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 129419474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).