1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C54H58F3N9O8 — CID 160711366

IUPAC1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccc(OC(F)(F)F)cc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C31H32F3N5O4.C23H26N4O4/c1-41-25-16-23-24(17-26(25)42-2)37-29(38-27(23)35)39-14-12-30(13-15-39,18-20-6-4-3-5-7-20)28(40)36-19-21-8-10-22(11-9-21)43-31(32,33)34;1-30-18-12-16-17(13-19(18)31-2)25-22(26-20(16)24)27-10-8-23(9-11-27,21(28)29)14-15-6-4-3-5-7-15/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,36,40)(H2,35,37,38);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyRRXBLVDEDHQEDT-UHFFFAOYSA-N
MW1018.11 g/mol
LogP8.42
Rot. Bonds15

About 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 160711366) has the molecular formula C54H58F3N9O8 and a molecular weight of 1018.11 g/mol. Its IUPAC name is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID160711366
Molecular FormulaC54H58F3N9O8
Molecular Weight1018.11 g/mol
Exact Mass1017.44
IUPAC Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccc(OC(F)(F)F)cc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C31H32F3N5O4.C23H26N4O4/c1-41-25-16-23-24(17-26(25)42-2)37-29(38-27(23)35)39-14-12-30(13-15-39,18-20-6-4-3-5-7-20)28(40)36-19-21-8-10-22(11-9-21)43-31(32,33)34;1-30-18-12-16-17(13-19(18)31-2)25-22(26-20(16)24)27-10-8-23(9-11-27,21(28)29)14-15-6-4-3-5-7-15/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,36,40)(H2,35,37,38);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyRRXBLVDEDHQEDT-UHFFFAOYSA-N
XLogP8.42
TPSA222.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.11
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
CID 160650056
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 158805663
N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 59327421
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide
CID 143992927
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]ethylcarbamic acid
CID 67137425
6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
CID 44532843
N,4-dibenzyl-1-(4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135894292
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 13053562
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 160711366) is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccc(OC(F)(F)F)cc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is RRXBLVDEDHQEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4.C23H26N4O4/c1-41-25-16-23-24(17-26(25)42-2)37-29(38-27(23)35)39-14-12-30(13-15-39,18-20-6-4-3-5-7-20)28(40)36-19-21-8-10-22(11-9-21)43-31(32,33)34;1-30-18-12-16-17(13-19(18)31-2)25-22(26-20(16)24)27-10-8-23(9-11-27,21(28)29)14-15-6-4-3-5-7-15/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,36,40)(H2,35,37,38);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H2,24,25,26).
What are the key properties of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 1018.11 g/mol, XLogP of 8.42, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 160711366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).