(3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H29N5O — CID 18394390

About (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 18394390) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 18394390
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(Cc2ccc(C#N)cc2)c2cnc[nH]2)c1C
• InChI: InChI=1S/C30H29N5O/c1-20-6-5-9-26(21(20)2)34-30(36)29-15-24-7-3-4-8-25(24)18-35(29)28(27-17-32-19-33-27)14-22-10-12-23(16-31)13-11-22/h3-13,17,19,28-29H,14-15,18H2,1-2H3,(H,32,33)(H,34,36)/t28?,29-/m0/s1
• InChIKey: LCANXJHTMPMQNG-XIJSCUBXSA-N
• XLogP: 5.25
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 18394390) is (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(Cc2ccc(C#N)cc2)c2cnc[nH]2)c1C.

What is the InChIKey of (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is LCANXJHTMPMQNG-XIJSCUBXSA-N. The full InChI is InChI=1S/C30H29N5O/c1-20-6-5-9-26(21(20)2)34-30(36)29-15-24-7-3-4-8-25(24)18-35(29)28(27-17-32-19-33-27)14-22-10-12-23(16-31)13-11-22/h3-13,17,19,28-29H,14-15,18H2,1-2H3,(H,32,33)(H,34,36)/t28?,29-/m0/s1.

What are the key properties of (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 18394390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).