1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C19H18N4O4 — CID 46169377

IUPAC1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Nc2ccccc21
InChIInChI=1S/C19H18N4O4/c24-17-15-3-1-2-4-16(15)20-19(21-17)9-11-22(12-10-19)18(25)13-5-7-14(8-6-13)23(26)27/h1-8,20H,9-12H2,(H,21,24)
InChIKeyBEKUZLDUXMERPL-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.38
Rot. Bonds2

About 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46169377) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46169377
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Nc2ccccc21
InChIInChI=1S/C19H18N4O4/c24-17-15-3-1-2-4-16(15)20-19(21-17)9-11-22(12-10-19)18(25)13-5-7-14(8-6-13)23(26)27/h1-8,20H,9-12H2,(H,21,24)
InChIKeyBEKUZLDUXMERPL-UHFFFAOYSA-N
XLogP2.38
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Nitraquazone
CID 68765
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Pelanserin
CID 65435
2-Phenyl-2,3-dihydroquinazolin-4(1h)-one
CID 270800
3-(4-Methylphenyl)-2-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4052597
1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 130292391
1-[[3-[(3R)-3-ethyl-4-propanoylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 130293051
3-benzyl-2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3817031
Otaplimastat
CID 44229378
1-Benzyl-2,2-diisobutyl-2,3-dihydro-1Hquinazolin-4-one (2ad)
CID 126962547
1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2,4(1H,3H)-quinazolinedione
CID 19087731
3-(3-morpholinopropyl)-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813224

Frequently Asked Questions

What is the IUPAC name of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46169377) is 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Nc2ccccc21.
What is the InChIKey of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is BEKUZLDUXMERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-17-15-3-1-2-4-16(15)20-19(21-17)9-11-22(12-10-19)18(25)13-5-7-14(8-6-13)23(26)27/h1-8,20H,9-12H2,(H,21,24).
What are the key properties of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 366.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).