N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C31H33N5O7 — CID 118615609

About N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615609) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615609
• Molecular Formula: C31H33N5O7
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4cc(C(N)=O)c[n+]([O-])c4)c(OC)cc2OC3)c1
• InChI: InChI=1S/C31H33N5O7/c1-31(2,3)34(4)30(38)27-24-16-43-26-13-25(42-7)22(17-8-18(29(32)37)15-35(39)14-17)12-23(26)28(24)36(33-27)19-9-20(40-5)11-21(10-19)41-6/h8-15H,16H2,1-7H3,(H2,32,37)
• InChIKey: BMQNDQOAAACCOT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 145.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615609) is N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4cc(C(N)=O)c[n+]([O-])c4)c(OC)cc2OC3)c1.

What is the InChIKey of N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is BMQNDQOAAACCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7/c1-31(2,3)34(4)30(38)27-24-16-43-26-13-25(42-7)22(17-8-18(29(32)37)15-35(39)14-17)12-23(26)28(24)36(33-27)19-9-20(40-5)11-21(10-19)41-6/h8-15H,16H2,1-7H3,(H2,32,37).

What are the key properties of N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 587.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).