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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).