6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one

C25H25ClN6O5 — CID 139907088

IUPAC6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(C(=O)N3CCC(n4cnc5ccc(Cl)cc5c4=O)CC3)cc21
InChIInChI=1S/C25H25ClN6O5/c1-3-29-21-12-18(20(32(36)37)13-22(21)30(4-2)25(29)35)23(33)28-9-7-16(8-10-28)31-14-27-19-6-5-15(26)11-17(19)24(31)34/h5-6,11-14,16H,3-4,7-10H2,1-2H3
InChIKeyWQMKWYJXDKVPBK-UHFFFAOYSA-N
MW524.97 g/mol
LogP3.59
Rot. Bonds5

About 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one

6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one (PubChem CID 139907088) has the molecular formula C25H25ClN6O5 and a molecular weight of 524.97 g/mol. Its IUPAC name is 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one
PubChem CID139907088
Molecular FormulaC25H25ClN6O5
Molecular Weight524.97 g/mol
Exact Mass524.16
IUPAC Name6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(C(=O)N3CCC(n4cnc5ccc(Cl)cc5c4=O)CC3)cc21
InChIInChI=1S/C25H25ClN6O5/c1-3-29-21-12-18(20(32(36)37)13-22(21)30(4-2)25(29)35)23(33)28-9-7-16(8-10-28)31-14-27-19-6-5-15(26)11-17(19)24(31)34/h5-6,11-14,16H,3-4,7-10H2,1-2H3
InChIKeyWQMKWYJXDKVPBK-UHFFFAOYSA-N
XLogP3.59
TPSA125.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.97
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-[1-(4,5-diethoxy-2-nitrobenzoyl)piperidin-4-yl]-6-methylquinazolin-4-one
CID 139907076
6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one
CID 53113790
N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide
CID 139907085
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113802
acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate
CID 139907050
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one (CID 139907088) is 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one is CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(C(=O)N3CCC(n4cnc5ccc(Cl)cc5c4=O)CC3)cc21.
What is the InChIKey of 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one?
The InChIKey is WQMKWYJXDKVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O5/c1-3-29-21-12-18(20(32(36)37)13-22(21)30(4-2)25(29)35)23(33)28-9-7-16(8-10-28)31-14-27-19-6-5-15(26)11-17(19)24(31)34/h5-6,11-14,16H,3-4,7-10H2,1-2H3.
What are the key properties of 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one?
6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one has a molecular weight of 524.97 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 139907088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).