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

C38H48F3N7O5 — CID 174206517

IUPAC9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCc1nc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(C3CCN(CC(=O)NCCC4CCC5(CC4)CCN(C(=O)O)CC5)CC3)ccc2n1
InChIInChI=1S/C38H48F3N7O5/c1-24(29-19-30(38(39,40)41)22-31(20-29)48(52)53)43-35-32-21-28(3-4-33(32)44-25(2)45-35)27-8-15-46(16-9-27)23-34(49)42-14-7-26-5-10-37(11-6-26)12-17-47(18-13-37)36(50)51/h3-4,19-22,24,26-27H,5-18,23H2,1-2H3,(H,42,49)(H,50,51)(H,43,44,45)
InChIKeyFOJMIQRBNDXVRB-UHFFFAOYSA-N
MW739.84 g/mol
LogP7.67
Rot. Bonds10

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

9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 174206517) has the molecular formula C38H48F3N7O5 and a molecular weight of 739.84 g/mol. Its IUPAC name is 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID174206517
Molecular FormulaC38H48F3N7O5
Molecular Weight739.84 g/mol
Exact Mass739.37
IUPAC Name9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCc1nc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(C3CCN(CC(=O)NCCC4CCC5(CC4)CCN(C(=O)O)CC5)CC3)ccc2n1
InChIInChI=1S/C38H48F3N7O5/c1-24(29-19-30(38(39,40)41)22-31(20-29)48(52)53)43-35-32-21-28(3-4-33(32)44-25(2)45-35)27-8-15-46(16-9-27)23-34(49)42-14-7-26-5-10-37(11-6-26)12-17-47(18-13-37)36(50)51/h3-4,19-22,24,26-27H,5-18,23H2,1-2H3,(H,42,49)(H,50,51)(H,43,44,45)
InChIKeyFOJMIQRBNDXVRB-UHFFFAOYSA-N
XLogP7.67
TPSA153.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.84
LogP ≤ 57.67
H-Bond Donors ≤ 53
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-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid with MolForge

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Related Compounds

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
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
1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 166066177
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
CID 142383030
2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide
CID 166541310
6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 168867451
tert-butyl 2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162513095
4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175498908
4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
CID 174211152
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384
6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365720

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 174206517) is 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid is Cc1nc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(C3CCN(CC(=O)NCCC4CCC5(CC4)CCN(C(=O)O)CC5)CC3)ccc2n1.
What is the InChIKey of 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is FOJMIQRBNDXVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F3N7O5/c1-24(29-19-30(38(39,40)41)22-31(20-29)48(52)53)43-35-32-21-28(3-4-33(32)44-25(2)45-35)27-8-15-46(16-9-27)23-34(49)42-14-7-26-5-10-37(11-6-26)12-17-47(18-13-37)36(50)51/h3-4,19-22,24,26-27H,5-18,23H2,1-2H3,(H,42,49)(H,50,51)(H,43,44,45).
What are the key properties of 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 739.84 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[2-[4-[2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]piperidin-1-yl]acetyl]amino]ethyl]-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 174206517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).