(3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C35H43N3O3 — CID 98177681

About (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98177681) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98177681
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CCN(CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1
• InChI: InChI=1S/C35H43N3O3/c1-4-37(28-15-10-12-25(2)24-28)23-11-22-36-34(39)32-30-16-8-9-17-31(30)35(40)38(27-13-6-5-7-14-27)33(32)26-18-20-29(41-3)21-19-26/h8-10,12,15-21,24,27,32-33H,4-7,11,13-14,22-23H2,1-3H3,(H,36,39)/t32-,33+/m0/s1
• InChIKey: SEWTVRIAWUSVQU-JHOUSYSJSA-N
• XLogP: 6.65
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 98177681) is (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN(CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(OC)cc1)c1cccc(C)c1.

What is the InChIKey of (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is SEWTVRIAWUSVQU-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-4-37(28-15-10-12-25(2)24-28)23-11-22-36-34(39)32-30-16-8-9-17-31(30)35(40)38(27-13-6-5-7-14-27)33(32)26-18-20-29(41-3)21-19-26/h8-10,12,15-21,24,27,32-33H,4-7,11,13-14,22-23H2,1-3H3,(H,36,39)/t32-,33+/m0/s1.

What are the key properties of (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 553.75 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98177681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).