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

C20H20N4O4 — CID 137258171

IUPAC6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCCC(COc4ccccc4)C3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H20N4O4/c25-20-16-9-19(24(26)27)18(10-17(16)21-13-22-20)23-8-4-5-14(11-23)12-28-15-6-2-1-3-7-15/h1-3,6-7,9-10,13-14H,4-5,8,11-12H2,(H,21,22,25)
InChIKeyJHTDZDHVCIPBGV-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.13
Rot. Bonds5

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

6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one (PubChem CID 137258171) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
PubChem CID137258171
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCCC(COc4ccccc4)C3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H20N4O4/c25-20-16-9-19(24(26)27)18(10-17(16)21-13-22-20)23-8-4-5-14(11-23)12-28-15-6-2-1-3-7-15/h1-3,6-7,9-10,13-14H,4-5,8,11-12H2,(H,21,22,25)
InChIKeyJHTDZDHVCIPBGV-UHFFFAOYSA-N
XLogP3.13
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137272328
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137263987
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
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
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734
6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 135620456
N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137262365

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one (CID 137258171) is 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(N3CCCC(COc4ccccc4)C3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one?
The InChIKey is JHTDZDHVCIPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-20-16-9-19(24(26)27)18(10-17(16)21-13-22-20)23-8-4-5-14(11-23)12-28-15-6-2-1-3-7-15/h1-3,6-7,9-10,13-14H,4-5,8,11-12H2,(H,21,22,25).
What are the key properties of 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one?
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one has a molecular weight of 380.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137258171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).