N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C47H43N7O6 — CID 163249024

About N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 163249024) has the molecular formula C47H43N7O6 and a molecular weight of 801.90 g/mol. Its IUPAC name is N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 163249024
• Molecular Formula: C47H43N7O6
• Molecular Weight: 801.90 g/mol
• Exact Mass: 801.33
• IUPAC Name: N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: CCn1ncc2cc(CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)Cc3cccc(-n4ccnc4)c3)ccc21
• InChI: InChI=1S/C47H43N7O6/c1-4-54-40-17-14-33(22-34(40)27-49-54)29-52(28-32-8-7-9-36(23-32)53-21-19-48-30-53)20-18-31-12-15-35(16-13-31)50-46(56)38-24-43(58-2)44(59-3)25-39(38)51-47(57)45-26-41(55)37-10-5-6-11-42(37)60-45/h5-17,19,21-27,30H,4,18,20,28-29H2,1-3H3,(H,50,56)(H,51,57)
• InChIKey: SYOBSUTWLJNFTL-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 145.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.90
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 163249024) is N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-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-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is CCn1ncc2cc(CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)Cc3cccc(-n4ccnc4)c3)ccc21.

What is the InChIKey of N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is SYOBSUTWLJNFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N7O6/c1-4-54-40-17-14-33(22-34(40)27-49-54)29-52(28-32-8-7-9-36(23-32)53-21-19-48-30-53)20-18-31-12-15-35(16-13-31)50-46(56)38-24-43(58-2)44(59-3)25-39(38)51-47(57)45-26-41(55)37-10-5-6-11-42(37)60-45/h5-17,19,21-27,30H,4,18,20,28-29H2,1-3H3,(H,50,56)(H,51,57).

What are the key properties of N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 801.90 g/mol, XLogP of 8.11, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163249024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).