[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium

C41H38N10O7 — CID 126495816

About [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium

[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium (PubChem CID 126495816) has the molecular formula C41H38N10O7 and a molecular weight of 782.82 g/mol. Its IUPAC name is [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium.

Molecular Properties

• Compound Name: [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
• PubChem CID: 126495816
• Molecular Formula: C41H38N10O7
• Molecular Weight: 782.82 g/mol
• Exact Mass: 782.29
• IUPAC Name: [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
• SMILES: COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2=CC=C(/[N+]([O-])=N/c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(OC)cc7)c6C5=O)cc4)C(C)C2)CC3)cc1
• InChI: InChI=1S/C41H38N10O7/c1-23-22-28(48-21-19-32-35(39(43)53)46-50(37(32)41(48)55)27-10-15-30(58-3)16-11-27)12-17-33(23)51(56)44-24-4-6-25(7-5-24)47-20-18-31-34(38(42)52)45-49(36(31)40(47)54)26-8-13-29(57-2)14-9-26/h4-17,23H,18-22H2,1-3H3,(H2,42,52)(H2,43,53)/b51-44-
• InChIKey: CEYGBVCRCUSNDE-PJRLTPFZSA-N
• XLogP: 4.58
• TPSA: 219.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?

The IUPAC name of [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium (CID 126495816) is [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium.

What is the SMILES notation for [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?

The canonical SMILES for [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium is COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2=CC=C(/[N+]([O-])=N/c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(OC)cc7)c6C5=O)cc4)C(C)C2)CC3)cc1.

What is the InChIKey of [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?

The InChIKey is CEYGBVCRCUSNDE-PJRLTPFZSA-N. The full InChI is InChI=1S/C41H38N10O7/c1-23-22-28(48-21-19-32-35(39(43)53)46-50(37(32)41(48)55)27-10-15-30(58-3)16-11-27)12-17-33(23)51(56)44-24-4-6-25(7-5-24)47-20-18-31-34(38(42)52)45-49(36(31)40(47)54)26-8-13-29(57-2)14-9-26/h4-17,23H,18-22H2,1-3H3,(H2,42,52)(H2,43,53)/b51-44-.

What are the key properties of [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?

[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium has a molecular weight of 782.82 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-6-methylcyclohexa-1,3-dien-1-yl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium is sourced from PubChem (CID 126495816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).