7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one

C20H18N6O3 — CID 135620404

IUPAC7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCC(c4nc5ccccc5[nH]4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H18N6O3/c27-20-13-9-18(26(28)29)17(10-16(13)21-11-22-20)25-7-5-12(6-8-25)19-23-14-3-1-2-4-15(14)24-19/h1-4,9-12H,5-8H2,(H,23,24)(H,21,22,27)
InChIKeyVDSGLSKNONCGEY-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.09
Rot. Bonds3

About 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one

7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (PubChem CID 135620404) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
PubChem CID135620404
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCC(c4nc5ccccc5[nH]4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H18N6O3/c27-20-13-9-18(26(28)29)17(10-16(13)21-11-22-20)25-7-5-12(6-8-25)19-23-14-3-1-2-4-15(14)24-19/h1-4,9-12H,5-8H2,(H,23,24)(H,21,22,27)
InChIKeyVDSGLSKNONCGEY-UHFFFAOYSA-N
XLogP3.09
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26029930
6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137272328
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 135620456
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (CID 135620404) is 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(N3CCC(c4nc5ccccc5[nH]4)CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is VDSGLSKNONCGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c27-20-13-9-18(26(28)29)17(10-16(13)21-11-22-20)25-7-5-12(6-8-25)19-23-14-3-1-2-4-15(14)24-19/h1-4,9-12H,5-8H2,(H,23,24)(H,21,22,27).
What are the key properties of 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 390.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135620404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).