(3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H30ClN5O — CID 70179757

About (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70179757) has the molecular formula C35H30ClN5O and a molecular weight of 572.11 g/mol. Its IUPAC name is (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 70179757
• Molecular Formula: C35H30ClN5O
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.21
• IUPAC Name: (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: N#Cc1ccc(CC(c2cnc[nH]2)N2Cc3cc(-c4ccccc4)ccc3C[C@H]2C(=O)NCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C35H30ClN5O/c36-31-8-4-5-26(15-31)20-39-35(42)34-18-29-14-13-28(27-6-2-1-3-7-27)17-30(29)22-41(34)33(32-21-38-23-40-32)16-24-9-11-25(19-37)12-10-24/h1-15,17,21,23,33-34H,16,18,20,22H2,(H,38,40)(H,39,42)/t33?,34-/m0/s1
• InChIKey: ZYUPNEKKKSKPDP-DNKZHYAASA-N
• XLogP: 6.63
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70179757) is (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is N#Cc1ccc(CC(c2cnc[nH]2)N2Cc3cc(-c4ccccc4)ccc3C[C@H]2C(=O)NCc2cccc(Cl)c2)cc1.

What is the InChIKey of (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZYUPNEKKKSKPDP-DNKZHYAASA-N. The full InChI is InChI=1S/C35H30ClN5O/c36-31-8-4-5-26(15-31)20-39-35(42)34-18-29-14-13-28(27-6-2-1-3-7-27)17-30(29)22-41(34)33(32-21-38-23-40-32)16-24-9-11-25(19-37)12-10-24/h1-15,17,21,23,33-34H,16,18,20,22H2,(H,38,40)(H,39,42)/t33?,34-/m0/s1.

What are the key properties of (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 572.11 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70179757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).