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

C40H44N4O3S — CID 136754447

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

3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 136754447) has the molecular formula C40H44N4O3S and a molecular weight of 660.88 g/mol. Its IUPAC name is 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

• Compound Name: 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
• PubChem CID: 136754447
• Molecular Formula: C40H44N4O3S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.31
• IUPAC Name: 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
• SMILES: CC1(C)C[C@@H](n2c(SCc3nc4c(c(=O)[nH]3)C3(CCCC3)Cc3ccccc3-4)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
• InChI: InChI=1S/C40H44N4O3S/c1-38(2)23-27(15-20-47-38)44-36(46)32-34(29-14-6-4-12-26(29)22-40(32)18-9-10-19-40)43-37(44)48-24-30-41-33-28-13-5-3-11-25(28)21-39(16-7-8-17-39)31(33)35(45)42-30/h3-6,11-14,27H,7-10,15-24H2,1-2H3,(H,41,42,45)/t27-/m0/s1
• InChIKey: LEEXNXTVWKGQDQ-MHZLTWQESA-N
• XLogP: 7.82
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 136754447) is 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

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

The canonical SMILES for 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is CC1(C)C[C@@H](n2c(SCc3nc4c(c(=O)[nH]3)C3(CCCC3)Cc3ccccc3-4)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1.

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

The InChIKey is LEEXNXTVWKGQDQ-MHZLTWQESA-N. The full InChI is InChI=1S/C40H44N4O3S/c1-38(2)23-27(15-20-47-38)44-36(46)32-34(29-14-6-4-12-26(29)22-40(32)18-9-10-19-40)43-37(44)48-24-30-41-33-28-13-5-3-11-25(28)21-39(16-7-8-17-39)31(33)35(45)42-30/h3-6,11-14,27H,7-10,15-24H2,1-2H3,(H,41,42,45)/t27-/m0/s1.

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

3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 660.88 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 136754447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).