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

C29H40N2O2S — CID 3367388

IUPAC3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCCCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C29H40N2O2S/c1-4-5-11-18-34-27-30-25-23-13-8-7-12-21(23)19-29(15-9-6-10-16-29)24(25)26(32)31(27)22-14-17-33-28(2,3)20-22/h7-8,12-13,22H,4-6,9-11,14-20H2,1-3H3
InChIKeyGCMAZKBCXWLYOR-UHFFFAOYSA-N
MW480.72 g/mol
LogP7.08
Rot. Bonds6

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

3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 3367388) has the molecular formula C29H40N2O2S and a molecular weight of 480.72 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID3367388
Molecular FormulaC29H40N2O2S
Molecular Weight480.72 g/mol
Exact Mass480.28
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCCCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C29H40N2O2S/c1-4-5-11-18-34-27-30-25-23-13-8-7-12-21(23)19-29(15-9-6-10-16-29)24(25)26(32)31(27)22-14-17-33-28(2,3)20-22/h7-8,12-13,22H,4-6,9-11,14-20H2,1-3H3
InChIKeyGCMAZKBCXWLYOR-UHFFFAOYSA-N
XLogP7.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 3367388) is 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is CCCCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is GCMAZKBCXWLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2S/c1-4-5-11-18-34-27-30-25-23-13-8-7-12-21(23)19-29(15-9-6-10-16-29)24(25)26(32)31(27)22-14-17-33-28(2,3)20-22/h7-8,12-13,22H,4-6,9-11,14-20H2,1-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 480.72 g/mol, XLogP of 7.08, 6 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-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 3367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).