N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C40H37N7O6 — CID 164728922

About N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164728922) has the molecular formula C40H37N7O6 and a molecular weight of 711.78 g/mol. Its IUPAC name is N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 164728922
• Molecular Formula: C40H37N7O6
• Molecular Weight: 711.78 g/mol
• Exact Mass: 711.28
• IUPAC Name: N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3ccc4cnn(C)c4c3)Cc3ncc[nH]3)cc2)cc1OC
• InChI: InChI=1S/C40H37N7O6/c1-46-32-18-26(8-11-27(32)22-43-46)23-47(24-38-41-15-16-42-38)17-14-25-9-12-28(13-10-25)44-39(49)30-19-35(51-2)36(52-3)20-31(30)45-40(50)37-21-33(48)29-6-4-5-7-34(29)53-37/h4-13,15-16,18-22H,14,17,23-24H2,1-3H3,(H,41,42)(H,44,49)(H,45,50)
• InChIKey: SUJCRVDCBWSHGB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.78
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 164728922) is N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3ccc4cnn(C)c4c3)Cc3ncc[nH]3)cc2)cc1OC.

What is the InChIKey of N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is SUJCRVDCBWSHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N7O6/c1-46-32-18-26(8-11-27(32)22-43-46)23-47(24-38-41-15-16-42-38)17-14-25-9-12-28(13-10-25)44-39(49)30-19-35(51-2)36(52-3)20-31(30)45-40(50)37-21-33(48)29-6-4-5-7-34(29)53-37/h4-13,15-16,18-22H,14,17,23-24H2,1-3H3,(H,41,42)(H,44,49)(H,45,50).

What are the key properties of N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 711.78 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).