9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid

C43H55F3N6O6 — CID 174210912

IUPAC9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CC3CCC4(CC3)CCN(C(=O)O)CC4)CC2)CC1
InChIInChI=1S/C43H55F3N6O6/c1-26(32-21-33(43(44,45)46)23-34(22-32)52(56)57)47-39-36-24-35(38(58-3)25-37(36)48-27(2)49-39)30-4-6-31(7-5-30)40(53)50-16-10-29(11-17-50)20-28-8-12-42(13-9-28)14-18-51(19-15-42)41(54)55/h21-26,28-31H,4-20H2,1-3H3,(H,54,55)(H,47,48,49)/t26-,30?,31?/m1/s1
InChIKeyJTUIFDIRQCQKIE-GXUJUKEASA-N
MW808.94 g/mol
LogP9.90
Rot. Bonds9

About 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid

9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 174210912) has the molecular formula C43H55F3N6O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID174210912
Molecular FormulaC43H55F3N6O6
Molecular Weight808.94 g/mol
Exact Mass808.41
IUPAC Name9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CC3CCC4(CC3)CCN(C(=O)O)CC4)CC2)CC1
InChIInChI=1S/C43H55F3N6O6/c1-26(32-21-33(43(44,45)46)23-34(22-32)52(56)57)47-39-36-24-35(38(58-3)25-37(36)48-27(2)49-39)30-4-6-31(7-5-30)40(53)50-16-10-29(11-17-50)20-28-8-12-42(13-9-28)14-18-51(19-15-42)41(54)55/h21-26,28-31H,4-20H2,1-3H3,(H,54,55)(H,47,48,49)/t26-,30?,31?/m1/s1
InChIKeyJTUIFDIRQCQKIE-GXUJUKEASA-N
XLogP9.90
TPSA151.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 174210912) is 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CC3CCC4(CC3)CCN(C(=O)O)CC4)CC2)CC1.
What is the InChIKey of 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is JTUIFDIRQCQKIE-GXUJUKEASA-N. The full InChI is InChI=1S/C43H55F3N6O6/c1-26(32-21-33(43(44,45)46)23-34(22-32)52(56)57)47-39-36-24-35(38(58-3)25-37(36)48-27(2)49-39)30-4-6-31(7-5-30)40(53)50-16-10-29(11-17-50)20-28-8-12-42(13-9-28)14-18-51(19-15-42)41(54)55/h21-26,28-31H,4-20H2,1-3H3,(H,54,55)(H,47,48,49)/t26-,30?,31?/m1/s1.
What are the key properties of 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 808.94 g/mol, XLogP of 9.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 174210912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).