6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one

C18H18N6O3 — CID 135620456

IUPAC6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCN(Cc4cccnc4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N6O3/c25-18-14-8-17(24(26)27)16(9-15(14)20-12-21-18)23-6-4-22(5-7-23)11-13-2-1-3-19-10-13/h1-3,8-10,12H,4-7,11H2,(H,20,21,25)
InChIKeyGELHGICHGMTYPR-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.55
Rot. Bonds4

About 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one

6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 135620456) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID135620456
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCN(Cc4cccnc4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N6O3/c25-18-14-8-17(24(26)27)16(9-15(14)20-12-21-18)23-6-4-22(5-7-23)11-13-2-1-3-19-10-13/h1-3,8-10,12H,4-7,11H2,(H,20,21,25)
InChIKeyGELHGICHGMTYPR-UHFFFAOYSA-N
XLogP1.55
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 136764509
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
CID 162329357

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one (CID 135620456) is 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(N3CCN(Cc4cccnc4)CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is GELHGICHGMTYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-18-14-8-17(24(26)27)16(9-15(14)20-12-21-18)23-6-4-22(5-7-23)11-13-2-1-3-19-10-13/h1-3,8-10,12H,4-7,11H2,(H,20,21,25).
What are the key properties of 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one?
6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 366.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).