2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one

C28H31N5O2 — CID 4886849

IUPAC2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5O2/c1-27(2)16-21-24(22(34)17-27)28(12-14-33(15-13-28)18-19-8-4-3-5-9-19)32-25(29-21)31-26-30-20-10-6-7-11-23(20)35-26/h3-11H,12-18H2,1-2H3,(H2,29,30,31,32)
InChIKeyFXTWJDCZCMHMPF-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.88
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one

2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one (PubChem CID 4886849) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one
PubChem CID4886849
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5O2/c1-27(2)16-21-24(22(34)17-27)28(12-14-33(15-13-28)18-19-8-4-3-5-9-19)32-25(29-21)31-26-30-20-10-6-7-11-23(20)35-26/h3-11H,12-18H2,1-2H3,(H2,29,30,31,32)
InChIKeyFXTWJDCZCMHMPF-UHFFFAOYSA-N
XLogP4.88
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one (CID 4886849) is 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one is CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one?
The InChIKey is FXTWJDCZCMHMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-27(2)16-21-24(22(34)17-27)28(12-14-33(15-13-28)18-19-8-4-3-5-9-19)32-25(29-21)31-26-30-20-10-6-7-11-23(20)35-26/h3-11H,12-18H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one?
2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one has a molecular weight of 469.59 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one is sourced from PubChem (CID 4886849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).