2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide

C40H43Cl2N7O7 — CID 171507740

About 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide

2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide (PubChem CID 171507740) has the molecular formula C40H43Cl2N7O7 and a molecular weight of 804.73 g/mol. Its IUPAC name is 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide.

Molecular Properties

• Compound Name: 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide
• PubChem CID: 171507740
• Molecular Formula: C40H43Cl2N7O7
• Molecular Weight: 804.73 g/mol
• Exact Mass: 803.26
• IUPAC Name: 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide
• SMILES: COc1cc2c(cc1-c1cccc(NC(=O)CC(N)C(=O)NC3CCN(C=O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C40H43Cl2N7O7/c1-40(2)21-55-12-11-48(40)39(53)36-31-20-56-34-19-33(54-3)29(17-30(34)37(31)49(46-36)28-15-24(41)14-25(42)16-28)23-5-4-6-27(13-23)44-35(51)18-32(43)38(52)45-26-7-9-47(22-50)10-8-26/h4-6,13-17,19,22,26,32H,7-12,18,20-21,43H2,1-3H3,(H,44,51)(H,45,52)
• InChIKey: HUJLTIKDHUMMEF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 170.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide?

The IUPAC name of 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide (CID 171507740) is 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide.

What is the SMILES notation for 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide?

The canonical SMILES for 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide is COc1cc2c(cc1-c1cccc(NC(=O)CC(N)C(=O)NC3CCN(C=O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide?

The InChIKey is HUJLTIKDHUMMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2N7O7/c1-40(2)21-55-12-11-48(40)39(53)36-31-20-56-34-19-33(54-3)29(17-30(34)37(31)49(46-36)28-15-24(41)14-25(42)16-28)23-5-4-6-27(13-23)44-35(51)18-32(43)38(52)45-26-7-9-47(22-50)10-8-26/h4-6,13-17,19,22,26,32H,7-12,18,20-21,43H2,1-3H3,(H,44,51)(H,45,52).

What are the key properties of 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide?

2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide has a molecular weight of 804.73 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide is sourced from PubChem (CID 171507740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).