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

C40H39N5O6 — CID 164728924

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

N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 164728924) has the molecular formula C40H39N5O6 and a molecular weight of 685.78 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 164728924
• Molecular Formula: C40H39N5O6
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.29
• IUPAC Name: N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cc(-n4cnc(C)c4)ccc3C)cc2)cc1OC
• InChI: InChI=1S/C40H39N5O6/c1-25-10-15-30(45-22-26(2)41-24-45)18-28(25)23-44(3)17-16-27-11-13-29(14-12-27)42-39(47)32-19-36(49-4)37(50-5)20-33(32)43-40(48)38-21-34(46)31-8-6-7-9-35(31)51-38/h6-15,18-22,24H,16-17,23H2,1-5H3,(H,42,47)(H,43,48)
• InChIKey: LDLLTWRRAGGMLB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (CID 164728924) is N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cc(-n4cnc(C)c4)ccc3C)cc2)cc1OC.

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

The InChIKey is LDLLTWRRAGGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O6/c1-25-10-15-30(45-22-26(2)41-24-45)18-28(25)23-44(3)17-16-27-11-13-29(14-12-27)42-39(47)32-19-36(49-4)37(50-5)20-33(32)43-40(48)38-21-34(46)31-8-6-7-9-35(31)51-38/h6-15,18-22,24H,16-17,23H2,1-5H3,(H,42,47)(H,43,48).

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

N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 685.78 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).