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

C40H34N10O7 — CID 122509374

IUPAC[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
SMILESCOc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(/N=[N+](\[O-])c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(OC)cc7)c6C5=O)cc4)cc2)CC3)cc1
InChIInChI=1S/C40H34N10O7/c1-56-29-15-11-26(12-16-29)48-35-31(33(44-48)37(41)51)19-21-46(39(35)53)24-5-3-23(4-6-24)43-50(55)28-9-7-25(8-10-28)47-22-20-32-34(38(42)52)45-49(36(32)40(47)54)27-13-17-30(57-2)18-14-27/h3-18H,19-22H2,1-2H3,(H2,41,51)(H2,42,52)/b50-43-
InChIKeyKKCYAFCJFDFTRF-BRGRJDHNSA-N
MW766.78 g/mol
LogP4.60
Rot. Bonds10

About [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[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]phenyl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium (PubChem CID 122509374) has the molecular formula C40H34N10O7 and a molecular weight of 766.78 g/mol. Its IUPAC name is [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[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]phenyl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
PubChem CID122509374
Molecular FormulaC40H34N10O7
Molecular Weight766.78 g/mol
Exact Mass766.26
IUPAC Name[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
SMILESCOc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(/N=[N+](\[O-])c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(OC)cc7)c6C5=O)cc4)cc2)CC3)cc1
InChIInChI=1S/C40H34N10O7/c1-56-29-15-11-26(12-16-29)48-35-31(33(44-48)37(41)51)19-21-46(39(35)53)24-5-3-23(4-6-24)43-50(55)28-9-7-25(8-10-28)47-22-20-32-34(38(42)52)45-49(36(32)40(47)54)27-13-17-30(57-2)18-14-27/h3-18H,19-22H2,1-2H3,(H2,41,51)(H2,42,52)/b50-43-
InChIKeyKKCYAFCJFDFTRF-BRGRJDHNSA-N
XLogP4.60
TPSA219.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.78
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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

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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]phenyl]-[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]phenyl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium (CID 122509374) is [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[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]phenyl]-[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]phenyl]-[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(c2ccc(/N=[N+](\[O-])c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(OC)cc7)c6C5=O)cc4)cc2)CC3)cc1.
What is the InChIKey of [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?
The InChIKey is KKCYAFCJFDFTRF-BRGRJDHNSA-N. The full InChI is InChI=1S/C40H34N10O7/c1-56-29-15-11-26(12-16-29)48-35-31(33(44-48)37(41)51)19-21-46(39(35)53)24-5-3-23(4-6-24)43-50(55)28-9-7-25(8-10-28)47-22-20-32-34(38(42)52)45-49(36(32)40(47)54)27-13-17-30(57-2)18-14-27/h3-18H,19-22H2,1-2H3,(H2,41,51)(H2,42,52)/b50-43-.
What are the key properties of [4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[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]phenyl]-[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 766.78 g/mol, XLogP of 4.60, 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]phenyl]-[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 122509374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).