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

C41H41N5O7 — CID 164728912

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

N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164728912) has the molecular formula C41H41N5O7 and a molecular weight of 715.81 g/mol. Its IUPAC name is N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 164728912
• Molecular Formula: C41H41N5O7
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.30
• IUPAC Name: N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)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(OCCn2ccnc2)cc1
• InChI: InChI=1S/C41H41N5O7/c1-4-45(26-29-11-15-31(16-12-29)52-22-21-46-20-18-42-27-46)19-17-28-9-13-30(14-10-28)43-40(48)33-23-37(50-2)38(51-3)24-34(33)44-41(49)39-25-35(47)32-7-5-6-8-36(32)53-39/h5-16,18,20,23-25,27H,4,17,19,21-22,26H2,1-3H3,(H,43,48)(H,44,49)
• InChIKey: QNERRQHOQAECFO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 137.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	6.65
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-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 164728912) is N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)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(OCCn2ccnc2)cc1.

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

The InChIKey is QNERRQHOQAECFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O7/c1-4-45(26-29-11-15-31(16-12-29)52-22-21-46-20-18-42-27-46)19-17-28-9-13-30(14-10-28)43-40(48)33-23-37(50-2)38(51-3)24-34(33)44-41(49)39-25-35(47)32-7-5-6-8-36(32)53-39/h5-16,18,20,23-25,27H,4,17,19,21-22,26H2,1-3H3,(H,43,48)(H,44,49).

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

N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 715.81 g/mol, XLogP of 6.65, 16 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-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).