(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H32N2O2S — CID 92704652

IUPAC(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCC(C)CC2)[C@H]1c1cccs1
InChIInChI=1S/C25H32N2O2S/c1-16(2)15-27-23(21-9-6-14-30-21)22(19-7-4-5-8-20(19)25(27)29)24(28)26-18-12-10-17(3)11-13-18/h4-9,14,16-18,22-23H,10-13,15H2,1-3H3,(H,26,28)/t17?,18?,22-,23+/m0/s1
InChIKeyGVLCZMNNLNNFDW-PWMHSPGYSA-N
MW424.61 g/mol
LogP5.38
Rot. Bonds5

About (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92704652) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92704652
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCC(C)CC2)[C@H]1c1cccs1
InChIInChI=1S/C25H32N2O2S/c1-16(2)15-27-23(21-9-6-14-30-21)22(19-7-4-5-8-20(19)25(27)29)24(28)26-18-12-10-17(3)11-13-18/h4-9,14,16-18,22-23H,10-13,15H2,1-3H3,(H,26,28)/t17?,18?,22-,23+/m0/s1
InChIKeyGVLCZMNNLNNFDW-PWMHSPGYSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-N-(4-hydroxycyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938411
(3S,4S)-N-[(1R,2R)-2-methylcyclohexyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419456
N-(2,3-dimethylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549228
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938523
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
(3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686604
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549373
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92704652) is (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCC(C)CC2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GVLCZMNNLNNFDW-PWMHSPGYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-16(2)15-27-23(21-9-6-14-30-21)22(19-7-4-5-8-20(19)25(27)29)24(28)26-18-12-10-17(3)11-13-18/h4-9,14,16-18,22-23H,10-13,15H2,1-3H3,(H,26,28)/t17?,18?,22-,23+/m0/s1.
What are the key properties of (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92704652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).