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

C52H57N9O8 — CID 158805663

IUPAC1-(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
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4cccnc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C29H32N6O3.C23H25N3O5/c1-37-24-15-22-23(16-25(24)38-2)33-28(34-26(22)30)35-13-10-29(11-14-35,17-20-7-4-3-5-8-20)27(36)32-19-21-9-6-12-31-18-21;1-30-18-12-16-17(13-19(18)31-2)24-22(25-20(16)27)26-10-8-23(9-11-26,21(28)29)14-15-6-4-3-5-7-15/h3-9,12,15-16,18H,10-11,13-14,17,19H2,1-2H3,(H,32,36)(H2,30,33,34);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H,24,25,27)
InChIKeyIUAVSJITYVTBEH-UHFFFAOYSA-N
MW936.08 g/mol
LogP6.62
Rot. Bonds14

About 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

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 (PubChem CID 158805663) has the molecular formula C52H57N9O8 and a molecular weight of 936.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158805663
Molecular FormulaC52H57N9O8
Molecular Weight936.08 g/mol
Exact Mass935.43
IUPAC Name1-(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
SMILESCOc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4cccnc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C29H32N6O3.C23H25N3O5/c1-37-24-15-22-23(16-25(24)38-2)33-28(34-26(22)30)35-13-10-29(11-14-35,17-20-7-4-3-5-8-20)27(36)32-19-21-9-6-12-31-18-21;1-30-18-12-16-17(13-19(18)31-2)24-22(25-20(16)27)26-10-8-23(9-11-26,21(28)29)14-15-6-4-3-5-7-15/h3-9,12,15-16,18H,10-11,13-14,17,19H2,1-2H3,(H,32,36)(H2,30,33,34);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H,24,25,27)
InChIKeyIUAVSJITYVTBEH-UHFFFAOYSA-N
XLogP6.62
TPSA220.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.08
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 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-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 160711366
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
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
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136654213
(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136508488
4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 140551085
4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 140551089
(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136594235
[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-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4cccnc4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)O)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 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?
The InChIKey is IUAVSJITYVTBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C23H25N3O5/c1-37-24-15-22-23(16-25(24)38-2)33-28(34-26(22)30)35-13-10-29(11-14-35,17-20-7-4-3-5-8-20)27(36)32-19-21-9-6-12-31-18-21;1-30-18-12-16-17(13-19(18)31-2)24-22(25-20(16)27)26-10-8-23(9-11-26,21(28)29)14-15-6-4-3-5-7-15/h3-9,12,15-16,18H,10-11,13-14,17,19H2,1-2H3,(H,32,36)(H2,30,33,34);3-7,12-13H,8-11,14H2,1-2H3,(H,28,29)(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 936.08 g/mol, XLogP of 6.62, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158805663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).