N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide

C47H49N6O8+ — CID 164728876

About N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide (PubChem CID 164728876) has the molecular formula C47H49N6O8+ and a molecular weight of 825.94 g/mol. Its IUPAC name is N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide
• PubChem CID: 164728876
• Molecular Formula: C47H49N6O8+
• Molecular Weight: 825.94 g/mol
• Exact Mass: 825.36
• IUPAC Name: N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide
• SMILES: COCCOc1cncc(CN(CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4cc(C)ccc4o3)cc2)Cc2ccc3c(c2)C(C)N=[N+]3C)c1
• InChI: InChI=1S/C47H48N6O8/c1-29-7-14-42-38(19-29)41(54)24-45(61-42)47(56)50-39-23-44(59-6)43(58-5)22-37(39)46(55)49-34-11-8-31(9-12-34)15-16-53(28-33-20-35(26-48-25-33)60-18-17-57-4)27-32-10-13-40-36(21-32)30(2)51-52(40)3/h7-14,19-26,30H,15-18,27-28H2,1-6H3,(H-,49,50,55,56)/p+1
• InChIKey: VIZSXVDZFQFHGL-UHFFFAOYSA-O
• XLogP: 8.09
• TPSA: 156.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.94
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide (CID 164728876) is N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide is COCCOc1cncc(CN(CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4cc(C)ccc4o3)cc2)Cc2ccc3c(c2)C(C)N=[N+]3C)c1.

What is the InChIKey of N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide?

The InChIKey is VIZSXVDZFQFHGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H48N6O8/c1-29-7-14-42-38(19-29)41(54)24-45(61-42)47(56)50-39-23-44(59-6)43(58-5)22-37(39)46(55)49-34-11-8-31(9-12-34)15-16-53(28-33-20-35(26-48-25-33)60-18-17-57-4)27-32-10-13-40-36(21-32)30(2)51-52(40)3/h7-14,19-26,30H,15-18,27-28H2,1-6H3,(H-,49,50,55,56)/p+1.

What are the key properties of N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide?

N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide has a molecular weight of 825.94 g/mol, XLogP of 8.09, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[(1,3-dimethyl-3H-indazol-1-ium-5-yl)methyl-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-6-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).