N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C38H36N6O6 — CID 169005703

About N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 169005703) has the molecular formula C38H36N6O6 and a molecular weight of 672.74 g/mol. Its IUPAC name is N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 169005703
• Molecular Formula: C38H36N6O6
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.27
• IUPAC Name: N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: CCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C38H36N6O6/c1-4-43(22-26-11-15-28(16-12-26)44-24-39-23-40-44)18-17-25-9-13-27(14-10-25)41-37(46)30-19-34(48-2)35(49-3)20-31(30)42-38(47)36-21-32(45)29-7-5-6-8-33(29)50-36/h5-16,19-21,23-24H,4,17-18,22H2,1-3H3,(H,41,46)(H,42,47)
• InChIKey: HUWKEQSPGDALTQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 169005703) is N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is CCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc(-n2cncn2)cc1.

What is the InChIKey of N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is HUWKEQSPGDALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O6/c1-4-43(22-26-11-15-28(16-12-26)44-24-39-23-40-44)18-17-25-9-13-27(14-10-25)41-37(46)30-19-34(48-2)35(49-3)20-31(30)42-38(47)36-21-32(45)29-7-5-6-8-33(29)50-36/h5-16,19-21,23-24H,4,17-18,22H2,1-3H3,(H,41,46)(H,42,47).

What are the key properties of N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 672.74 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 169005703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).