3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one

C16H18N4O4 — CID 7227422

IUPAC3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESC[C@H]1CCCN(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)C1
InChIInChI=1S/C16H18N4O4/c1-11-3-2-6-18(8-11)15(21)9-19-10-17-14-5-4-12(20(23)24)7-13(14)16(19)22/h4-5,7,10-11H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyOOQJECAPCGYEEO-NSHDSACASA-N
MW330.34 g/mol
LogP1.56
Rot. Bonds3

About 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one

3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one (PubChem CID 7227422) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
PubChem CID7227422
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESC[C@H]1CCCN(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)C1
InChIInChI=1S/C16H18N4O4/c1-11-3-2-6-18(8-11)15(21)9-19-10-17-14-5-4-12(20(23)24)7-13(14)16(19)22/h4-5,7,10-11H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyOOQJECAPCGYEEO-NSHDSACASA-N
XLogP1.56
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
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

3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate
CID 30025892

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one (CID 7227422) is 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one is C[C@H]1CCCN(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)C1.
What is the InChIKey of 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
The InChIKey is OOQJECAPCGYEEO-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-3-2-6-18(8-11)15(21)9-19-10-17-14-5-4-12(20(23)24)7-13(14)16(19)22/h4-5,7,10-11H,2-3,6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one has a molecular weight of 330.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 7227422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).