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

C27H36N2O2S — CID 3440582

IUPAC3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C27H36N2O2S/c1-4-16-32-25-28-23-21-11-7-6-10-19(21)17-27(13-8-5-9-14-27)22(23)24(30)29(25)20-12-15-31-26(2,3)18-20/h6-7,10-11,20H,4-5,8-9,12-18H2,1-3H3
InChIKeyPMMHGMSAKWMVEB-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.30
Rot. Bonds4

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

3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 3440582) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID3440582
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C27H36N2O2S/c1-4-16-32-25-28-23-21-11-7-6-10-19(21)17-27(13-8-5-9-14-27)22(23)24(30)29(25)20-12-15-31-26(2,3)18-20/h6-7,10-11,20H,4-5,8-9,12-18H2,1-3H3
InChIKeyPMMHGMSAKWMVEB-UHFFFAOYSA-N
XLogP6.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.30
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-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 3440582) is 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is CCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is PMMHGMSAKWMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-4-16-32-25-28-23-21-11-7-6-10-19(21)17-27(13-8-5-9-14-27)22(23)24(30)29(25)20-12-15-31-26(2,3)18-20/h6-7,10-11,20H,4-5,8-9,12-18H2,1-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 452.66 g/mol, XLogP of 6.30, 4 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-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 3440582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).