(3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C27H37N3O2S — CID 92704686

About (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92704686) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92704686
• Molecular Formula: C27H37N3O2S
• Molecular Weight: 467.68 g/mol
• Exact Mass: 467.26
• IUPAC Name: (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCN(C)C2CCCCC2)[C@H]1c1cccs1
• InChI: InChI=1S/C27H37N3O2S/c1-19(2)18-30-25(23-14-9-17-33-23)24(21-12-7-8-13-22(21)27(30)32)26(31)28-15-16-29(3)20-10-5-4-6-11-20/h7-9,12-14,17,19-20,24-25H,4-6,10-11,15-16,18H2,1-3H3,(H,28,31)/t24-,25+/m0/s1
• InChIKey: SYNPLCDQLKANTH-LOSJGSFVSA-N
• XLogP: 5.07
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92704686) is (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCN(C)C2CCCCC2)[C@H]1c1cccs1.

What is the InChIKey of (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is SYNPLCDQLKANTH-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-19(2)18-30-25(23-14-9-17-33-23)24(21-12-7-8-13-22(21)27(30)32)26(31)28-15-16-29(3)20-10-5-4-6-11-20/h7-9,12-14,17,19-20,24-25H,4-6,10-11,15-16,18H2,1-3H3,(H,28,31)/t24-,25+/m0/s1.

What are the key properties of (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 467.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).