3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

C28H38N2O2S — CID 2876321

IUPAC3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCC(C)CCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C28H38N2O2S/c1-19(2)12-16-33-26-29-24-22-10-6-5-9-20(22)17-28(13-7-8-14-28)23(24)25(31)30(26)21-11-15-32-27(3,4)18-21/h5-6,9-10,19,21H,7-8,11-18H2,1-4H3
InChIKeyOUGLQQZWRYENOJ-UHFFFAOYSA-N
MW466.69 g/mol
LogP6.55
Rot. Bonds5

About 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 2876321) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID2876321
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCC(C)CCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C28H38N2O2S/c1-19(2)12-16-33-26-29-24-22-10-6-5-9-20(22)17-28(13-7-8-14-28)23(24)25(31)30(26)21-11-15-32-27(3,4)18-21/h5-6,9-10,19,21H,7-8,11-18H2,1-4H3
InChIKeyOUGLQQZWRYENOJ-UHFFFAOYSA-N
XLogP6.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 2876321) is 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is CC(C)CCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is OUGLQQZWRYENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-19(2)12-16-33-26-29-24-22-10-6-5-9-20(22)17-28(13-7-8-14-28)23(24)25(31)30(26)21-11-15-32-27(3,4)18-21/h5-6,9-10,19,21H,7-8,11-18H2,1-4H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 466.69 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 2876321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).