N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide

C30H25BrN6O2 — CID 23575252

About N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide

N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 23575252) has the molecular formula C30H25BrN6O2 and a molecular weight of 581.47 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide
• PubChem CID: 23575252
• Molecular Formula: C30H25BrN6O2
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.12
• IUPAC Name: N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide
• SMILES: COc1cc(C(=O)N(CCc2ccc(Br)cc2)Cc2nncn2Cc2ccc(C#N)cc2)nc2ccccc12
• InChI: InChI=1S/C30H25BrN6O2/c1-39-28-16-27(34-26-5-3-2-4-25(26)28)30(38)36(15-14-21-10-12-24(31)13-11-21)19-29-35-33-20-37(29)18-23-8-6-22(17-32)7-9-23/h2-13,16,20H,14-15,18-19H2,1H3
• InChIKey: ADZRJKLOXYZNBT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 96.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?

The IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide (CID 23575252) is N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide.

What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?

The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)N(CCc2ccc(Br)cc2)Cc2nncn2Cc2ccc(C#N)cc2)nc2ccccc12.

What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?

The InChIKey is ADZRJKLOXYZNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN6O2/c1-39-28-16-27(34-26-5-3-2-4-25(26)28)30(38)36(15-14-21-10-12-24(31)13-11-21)19-29-35-33-20-37(29)18-23-8-6-22(17-32)7-9-23/h2-13,16,20H,14-15,18-19H2,1H3.

What are the key properties of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?

N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 581.47 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 23575252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).