3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C41H40N4O2S — CID 135539423

About 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135539423) has the molecular formula C41H40N4O2S and a molecular weight of 652.86 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• PubChem CID: 135539423
• Molecular Formula: C41H40N4O2S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.29
• IUPAC Name: 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• SMILES: Cc1ccc(-n2c(SCc3nc4c(c(=O)[nH]3)C3(CCCC3)Cc3ccccc3-4)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
• InChI: InChI=1S/C41H40N4O2S/c1-26-15-17-29(18-16-26)45-38(47)34-36(31-14-6-4-12-28(31)24-41(34)19-7-2-8-20-41)44-39(45)48-25-32-42-35-30-13-5-3-11-27(30)23-40(21-9-10-22-40)33(35)37(46)43-32/h3-6,11-18H,2,7-10,19-25H2,1H3,(H,42,43,46)
• InChIKey: PMPGKQACPAFAEA-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The IUPAC name of 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135539423) is 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

What is the SMILES notation for 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The canonical SMILES for 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cc1ccc(-n2c(SCc3nc4c(c(=O)[nH]3)C3(CCCC3)Cc3ccccc3-4)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1.

What is the InChIKey of 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The InChIKey is PMPGKQACPAFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O2S/c1-26-15-17-29(18-16-26)45-38(47)34-36(31-14-6-4-12-28(31)24-41(34)19-7-2-8-20-41)44-39(45)48-25-32-42-35-30-13-5-3-11-27(30)23-40(21-9-10-22-40)33(35)37(46)43-32/h3-6,11-18H,2,7-10,19-25H2,1H3,(H,42,43,46).

What are the key properties of 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 652.86 g/mol, XLogP of 8.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).