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

C43H43N5O6 — CID 164728870

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

N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164728870) has the molecular formula C43H43N5O6 and a molecular weight of 725.85 g/mol. Its IUPAC name is N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 164728870
• Molecular Formula: C43H43N5O6
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.32
• IUPAC Name: N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3ccc(-n4ccnc4)cc3)C3CCCCC3)cc2)cc1OC
• InChI: InChI=1S/C43H43N5O6/c1-52-39-24-35(36(25-40(39)53-2)46-43(51)41-26-37(49)34-10-6-7-11-38(34)54-41)42(50)45-31-16-12-29(13-17-31)20-22-47(32-8-4-3-5-9-32)27-30-14-18-33(19-15-30)48-23-21-44-28-48/h6-7,10-19,21,23-26,28,32H,3-5,8-9,20,22,27H2,1-2H3,(H,45,50)(H,46,51)
• InChIKey: DTGRAMVOVMANRK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 164728870) is N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3ccc(-n4ccnc4)cc3)C3CCCCC3)cc2)cc1OC.

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

The InChIKey is DTGRAMVOVMANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N5O6/c1-52-39-24-35(36(25-40(39)53-2)46-43(51)41-26-37(49)34-10-6-7-11-38(34)54-41)42(50)45-31-16-12-29(13-17-31)20-22-47(32-8-4-3-5-9-32)27-30-14-18-33(19-15-30)48-23-21-44-28-48/h6-7,10-19,21,23-26,28,32H,3-5,8-9,20,22,27H2,1-2H3,(H,45,50)(H,46,51).

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

N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 725.85 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).