N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

C45H44N6O8 — CID 163248955

About N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 163248955) has the molecular formula C45H44N6O8 and a molecular weight of 796.88 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 163248955
• Molecular Formula: C45H44N6O8
• Molecular Weight: 796.88 g/mol
• Exact Mass: 796.32
• IUPAC Name: N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
• SMILES: COCCOc1cncc(CN(CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc2)Cc2ccc3c(cnn3C)c2)c1
• InChI: InChI=1S/C45H44N6O8/c1-50-38-14-11-30(19-32(38)25-47-50)27-51(28-31-20-34(26-46-24-31)58-18-17-55-2)16-15-29-9-12-33(13-10-29)48-44(53)36-21-41(56-3)42(57-4)22-37(36)49-45(54)43-23-39(52)35-7-5-6-8-40(35)59-43/h5-14,19-26H,15-18,27-28H2,1-4H3,(H,48,53)(H,49,54)
• InChIKey: HHQJFWLPMMYWKP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 159.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.88
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (CID 163248955) is N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is COCCOc1cncc(CN(CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc2)Cc2ccc3c(cnn3C)c2)c1.

What is the InChIKey of N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

The InChIKey is HHQJFWLPMMYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N6O8/c1-50-38-14-11-30(19-32(38)25-47-50)27-51(28-31-20-34(26-46-24-31)58-18-17-55-2)16-15-29-9-12-33(13-10-29)48-44(53)36-21-41(56-3)42(57-4)22-37(36)49-45(54)43-23-39(52)35-7-5-6-8-40(35)59-43/h5-14,19-26H,15-18,27-28H2,1-4H3,(H,48,53)(H,49,54).

What are the key properties of N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 796.88 g/mol, XLogP of 6.87, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163248955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).