3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one

C30H32N4O2 — CID 46702215

IUPAC3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one
SMILESCN(C)c1ccc(C2CC(c3ccc(N4C(=O)c5ccccc5NC45CCCCC5)cc3)=NO2)cc1
InChIInChI=1S/C30H32N4O2/c1-33(2)23-14-12-22(13-15-23)28-20-27(32-36-28)21-10-16-24(17-11-21)34-29(35)25-8-4-5-9-26(25)31-30(34)18-6-3-7-19-30/h4-5,8-17,28,31H,3,6-7,18-20H2,1-2H3
InChIKeyDCBHGCNHDKJNTP-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.35
Rot. Bonds4

About 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one

3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one (PubChem CID 46702215) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one
PubChem CID46702215
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one
SMILESCN(C)c1ccc(C2CC(c3ccc(N4C(=O)c5ccccc5NC45CCCCC5)cc3)=NO2)cc1
InChIInChI=1S/C30H32N4O2/c1-33(2)23-14-12-22(13-15-23)28-20-27(32-36-28)21-10-16-24(17-11-21)34-29(35)25-8-4-5-9-26(25)31-30(34)18-6-3-7-19-30/h4-5,8-17,28,31H,3,6-7,18-20H2,1-2H3
InChIKeyDCBHGCNHDKJNTP-UHFFFAOYSA-N
XLogP6.35
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)spiro[1H-quinazoline-2,1'-cyclohexane]-4-one
CID 134116644
3-(5-methyl-1H-pyrazol-3-yl)spiro[1H-quinazoline-2,1'-cyclohexane]-4-one
CID 132917833
2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 23323162
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
3-ethylspiro[1H-quinazoline-2,1'-cyclopentane]-4-one
CID 3780177
(2S)-2-ethyl-2-methyl-3-(4-methylphenyl)-1H-quinazolin-4-one
CID 29102767
3-phenylspiro[1H-benzo[g]quinazoline-2,1'-cyclopentane]-4-one
CID 10336628
(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydrochromen-4-one
CID 70503591
(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279
4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)benzoic acid
CID 71415133
2-[4-(dimethylamino)phenyl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 5084249
2-[4-(dimethylamino)phenyl]-3-ethyl-1,2-dihydroquinazolin-4-one
CID 54778083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one?
The IUPAC name of 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one (CID 46702215) is 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one?
The canonical SMILES for 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one is CN(C)c1ccc(C2CC(c3ccc(N4C(=O)c5ccccc5NC45CCCCC5)cc3)=NO2)cc1.
What is the InChIKey of 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one?
The InChIKey is DCBHGCNHDKJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-33(2)23-14-12-22(13-15-23)28-20-27(32-36-28)21-10-16-24(17-11-21)34-29(35)25-8-4-5-9-26(25)31-30(34)18-6-3-7-19-30/h4-5,8-17,28,31H,3,6-7,18-20H2,1-2H3.
What are the key properties of 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one?
3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one has a molecular weight of 480.61 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 46702215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).