5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide

C31H31Cl2N5O6 — CID 130403993

About 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide

5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide (PubChem CID 130403993) has the molecular formula C31H31Cl2N5O6 and a molecular weight of 640.52 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide
• PubChem CID: 130403993
• Molecular Formula: C31H31Cl2N5O6
• Molecular Weight: 640.52 g/mol
• Exact Mass: 639.17
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide
• SMILES: CONC(=O)c1cncc(-c2cc3c(cc2OC)OCC2C(C(=O)N4CCOCC4(C)C)=NN(c4cc(Cl)cc(Cl)c4)C32)c1
• InChI: InChI=1S/C31H31Cl2N5O6/c1-31(2)16-43-6-5-37(31)30(40)27-24-15-44-26-12-25(41-3)22(17-7-18(14-34-13-17)29(39)36-42-4)11-23(26)28(24)38(35-27)21-9-19(32)8-20(33)10-21/h7-14,24,28H,5-6,15-16H2,1-4H3,(H,36,39)
• InChIKey: ZOIXPKCVSLWAKD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 114.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.52
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide (CID 130403993) is 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide is CONC(=O)c1cncc(-c2cc3c(cc2OC)OCC2C(C(=O)N4CCOCC4(C)C)=NN(c4cc(Cl)cc(Cl)c4)C32)c1.

What is the InChIKey of 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide?

The InChIKey is ZOIXPKCVSLWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O6/c1-31(2)16-43-6-5-37(31)30(40)27-24-15-44-26-12-25(41-3)22(17-7-18(14-34-13-17)29(39)36-42-4)11-23(26)28(24)38(35-27)21-9-19(32)8-20(33)10-21/h7-14,24,28H,5-6,15-16H2,1-4H3,(H,36,39).

What are the key properties of 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide?

5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide has a molecular weight of 640.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]-N-methoxypyridine-3-carboxamide is sourced from PubChem (CID 130403993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).