4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid

C39H50F3N7O6 — CID 175810654

About 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid

4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid (PubChem CID 175810654) has the molecular formula C39H50F3N7O6 and a molecular weight of 769.87 g/mol. Its IUPAC name is 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid
• PubChem CID: 175810654
• Molecular Formula: C39H50F3N7O6
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.38
• IUPAC Name: 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(CCCC3CCN(C(=O)O)CC3)CC2)CC1
• InChI: InChI=1S/C39H50F3N7O6/c1-24(29-19-30(39(40,41)42)21-31(20-29)49(53)54)43-36-33-22-32(35(55-3)23-34(33)44-25(2)45-36)27-6-8-28(9-7-27)37(50)47-17-15-46(16-18-47)12-4-5-26-10-13-48(14-11-26)38(51)52/h19-24,26-28H,4-18H2,1-3H3,(H,51,52)(H,43,44,45)/t24-,27?,28?/m1/s1
• InChIKey: IUQLZCZWOGJXMT-CGRGFOQSSA-N
• XLogP: 7.64
• TPSA: 154.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid (CID 175810654) is 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(CCCC3CCN(C(=O)O)CC3)CC2)CC1.

What is the InChIKey of 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid?

The InChIKey is IUQLZCZWOGJXMT-CGRGFOQSSA-N. The full InChI is InChI=1S/C39H50F3N7O6/c1-24(29-19-30(39(40,41)42)21-31(20-29)49(53)54)43-36-33-22-32(35(55-3)23-34(33)44-25(2)45-36)27-6-8-28(9-7-27)37(50)47-17-15-46(16-18-47)12-4-5-26-10-13-48(14-11-26)38(51)52/h19-24,26-28H,4-18H2,1-3H3,(H,51,52)(H,43,44,45)/t24-,27?,28?/m1/s1.

What are the key properties of 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid?

4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid has a molecular weight of 769.87 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175810654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).