4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid

C25H29N3O5 — CID 137106063

IUPAC4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
SMILESCOc1cc2c(=O)[nH]c(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc2cc1OC(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)33-21-14-19-18(13-20(21)32-3)22(29)27-24(26-19)28-11-9-25(10-12-28,23(30)31)15-17-7-5-4-6-8-17/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,30,31)(H,26,27,29)
InChIKeyZXXCYLIBMQFIGZ-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.63
Rot. Bonds7

About 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid

4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid (PubChem CID 137106063) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
PubChem CID137106063
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
SMILESCOc1cc2c(=O)[nH]c(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc2cc1OC(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)33-21-14-19-18(13-20(21)32-3)22(29)27-24(26-19)28-11-9-25(10-12-28,23(30)31)15-17-7-5-4-6-8-17/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,30,31)(H,26,27,29)
InChIKeyZXXCYLIBMQFIGZ-UHFFFAOYSA-N
XLogP3.63
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
N,4-dibenzyl-1-(4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135894292
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
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136654213
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
(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
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
2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 143992862
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-[[1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
CID 135476250

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid (CID 137106063) is 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid is COc1cc2c(=O)[nH]c(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc2cc1OC(C)C.
What is the InChIKey of 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is ZXXCYLIBMQFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)33-21-14-19-18(13-20(21)32-3)22(29)27-24(26-19)28-11-9-25(10-12-28,23(30)31)15-17-7-5-4-6-8-17/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,30,31)(H,26,27,29).
What are the key properties of 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 137106063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).