3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one

C25H28N4O6 — CID 139907076

IUPAC3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one
SMILESCCOc1cc(C(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C25H28N4O6/c1-4-34-22-13-19(21(29(32)33)14-23(22)35-5-2)24(30)27-10-8-17(9-11-27)28-15-26-20-7-6-16(3)12-18(20)25(28)31/h6-7,12-15,17H,4-5,8-11H2,1-3H3
InChIKeyIPKMFWNHXHCIJF-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.89
Rot. Bonds7

About 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one

3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one (PubChem CID 139907076) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one
PubChem CID139907076
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one
SMILESCCOc1cc(C(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C25H28N4O6/c1-4-34-22-13-19(21(29(32)33)14-23(22)35-5-2)24(30)27-10-8-17(9-11-27)28-15-26-20-7-6-16(3)12-18(20)25(28)31/h6-7,12-15,17H,4-5,8-11H2,1-3H3
InChIKeyIPKMFWNHXHCIJF-UHFFFAOYSA-N
XLogP3.89
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
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'}

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Related Compounds

6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one
CID 139907088
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one
CID 139800912
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
N-(2-chloro-4-methylphenyl)-4-(6-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxamide
CID 50828397
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 55813064
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one (CID 139907076) is 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one is CCOc1cc(C(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one?
The InChIKey is IPKMFWNHXHCIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-4-34-22-13-19(21(29(32)33)14-23(22)35-5-2)24(30)27-10-8-17(9-11-27)28-15-26-20-7-6-16(3)12-18(20)25(28)31/h6-7,12-15,17H,4-5,8-11H2,1-3H3.
What are the key properties of 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one?
3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one has a molecular weight of 480.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one is sourced from PubChem (CID 139907076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).