N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide

C84H76N12O13 — CID 165101493

About N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide

N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide (PubChem CID 165101493) has the molecular formula C84H76N12O13 and a molecular weight of 1461.60 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide.

Molecular Properties

• Compound Name: N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide
• PubChem CID: 165101493
• Molecular Formula: C84H76N12O13
• Molecular Weight: 1461.60 g/mol
• Exact Mass: 1460.57
• IUPAC Name: N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3cccnc3)Cc3ccc4c(cnn4C)c3)cc2)cc1OC.COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CC[N+]([O-])(Cc3cccnc3)Cc3ccc4c(cnn4C)c3)cc2)cc1OC
• InChI: InChI=1S/C42H38N6O7.C42H38N6O6/c1-47-35-15-12-28(19-30(35)24-44-47)25-48(52,26-29-7-6-17-43-23-29)18-16-27-10-13-31(14-11-27)45-41(50)33-20-38(53-2)39(54-3)21-34(33)46-42(51)40-22-36(49)32-8-4-5-9-37(32)55-40;1-47-35-15-12-28(19-30(35)24-44-47)25-48(26-29-7-6-17-43-23-29)18-16-27-10-13-31(14-11-27)45-41(50)33-20-38(52-2)39(53-3)21-34(33)46-42(51)40-22-36(49)32-8-4-5-9-37(32)54-40/h4-15,17,19-24H,16,18,25-26H2,1-3H3,(H,45,50)(H,46,51);4-15,17,19-24H,16,18,25-26H2,1-3H3,(H,45,50)(H,46,51)
• InChIKey: YKEGHFGZCQPSKJ-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 301.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.60
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide?

The IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide (CID 165101493) is N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide.

What is the SMILES notation for N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide?

The canonical SMILES for N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3cccnc3)Cc3ccc4c(cnn4C)c3)cc2)cc1OC.COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CC[N+]([O-])(Cc3cccnc3)Cc3ccc4c(cnn4C)c3)cc2)cc1OC.

What is the InChIKey of N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide?

The InChIKey is YKEGHFGZCQPSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6O7.C42H38N6O6/c1-47-35-15-12-28(19-30(35)24-44-47)25-48(52,26-29-7-6-17-43-23-29)18-16-27-10-13-31(14-11-27)45-41(50)33-20-38(53-2)39(54-3)21-34(33)46-42(51)40-22-36(49)32-8-4-5-9-37(32)55-40;1-47-35-15-12-28(19-30(35)24-44-47)25-48(26-29-7-6-17-43-23-29)18-16-27-10-13-31(14-11-27)45-41(50)33-20-38(52-2)39(53-3)21-34(33)46-42(51)40-22-36(49)32-8-4-5-9-37(32)54-40/h4-15,17,19-24H,16,18,25-26H2,1-3H3,(H,45,50)(H,46,51);4-15,17,19-24H,16,18,25-26H2,1-3H3,(H,45,50)(H,46,51).

What are the key properties of N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide?

N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide has a molecular weight of 1461.60 g/mol, XLogP of 13.70, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide is sourced from PubChem (CID 165101493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).