4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid

C21H28N4O4 — CID 90847821

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
SMILESCOc1cc2ncnc(C3(C4CCNCC4)CCN(C(=O)O)CC3)c2cc1OC
InChIInChI=1S/C21H28N4O4/c1-28-17-11-15-16(12-18(17)29-2)23-13-24-19(15)21(14-3-7-22-8-4-14)5-9-25(10-6-21)20(26)27/h11-14,22H,3-10H2,1-2H3,(H,26,27)
InChIKeyOSGAMVSDMUCKTK-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.66
Rot. Bonds4

About 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid

4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid (PubChem CID 90847821) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
PubChem CID90847821
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
SMILESCOc1cc2ncnc(C3(C4CCNCC4)CCN(C(=O)O)CC3)c2cc1OC
InChIInChI=1S/C21H28N4O4/c1-28-17-11-15-16(12-18(17)29-2)23-13-24-19(15)21(14-3-7-22-8-4-14)5-9-25(10-6-21)20(26)27/h11-14,22H,3-10H2,1-2H3,(H,26,27)
InChIKeyOSGAMVSDMUCKTK-UHFFFAOYSA-N
XLogP2.66
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid
CID 91293933
4-(6,7-dimethoxyquinazolin-4-yl)-4-methoxycarbonylpiperidine-1-carboxylic acid;2,2-dimethylpropane
CID 158926816
4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 68636592
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
4-(5-methoxy-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylic acid
CID 135219408
[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162748618
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone
CID 162748431
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid (CID 90847821) is 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid is COc1cc2ncnc(C3(C4CCNCC4)CCN(C(=O)O)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
The InChIKey is OSGAMVSDMUCKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-28-17-11-15-16(12-18(17)29-2)23-13-24-19(15)21(14-3-7-22-8-4-14)5-9-25(10-6-21)20(26)27/h11-14,22H,3-10H2,1-2H3,(H,26,27).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 90847821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).