(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C28H39N3O2S — CID 100891956

IUPAC(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
InChIInChI=1S/C28H39N3O2S/c1-3-5-18-30(4-2)19-11-17-29-27(32)25-22-14-8-9-15-23(22)28(33)31(21-12-6-7-13-21)26(25)24-16-10-20-34-24/h8-10,14-16,20-21,25-26H,3-7,11-13,17-19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
InChIKeyGGFMFBIMQUCBSQ-FTJBHMTQSA-N
MW481.71 g/mol
LogP5.60
Rot. Bonds11

About (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 100891956) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID100891956
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC Name(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
InChIInChI=1S/C28H39N3O2S/c1-3-5-18-30(4-2)19-11-17-29-27(32)25-22-14-8-9-15-23(22)28(33)31(21-12-6-7-13-21)26(25)24-16-10-20-34-24/h8-10,14-16,20-21,25-26H,3-7,11-13,17-19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
InChIKeyGGFMFBIMQUCBSQ-FTJBHMTQSA-N
XLogP5.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686633
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-(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
(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419474
2-cyclopentyl-1-oxo-N-(pyridin-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549432
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-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(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,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 100891956) is (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1.
What is the InChIKey of (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GGFMFBIMQUCBSQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-3-5-18-30(4-2)19-11-17-29-27(32)25-22-14-8-9-15-23(22)28(33)31(21-12-6-7-13-21)26(25)24-16-10-20-34-24/h8-10,14-16,20-21,25-26H,3-7,11-13,17-19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1.
What are the key properties of (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 481.71 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 100891956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).