2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one

C30H39N5OS — CID 169179521

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one (PubChem CID 169179521) has the molecular formula C30H39N5OS and a molecular weight of 517.74 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one
• PubChem CID: 169179521
• Molecular Formula: C30H39N5OS
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one
• SMILES: CSc1cc(CN2CCC[C@H](C)C2)cc2c1CN(C1=CC(C3(c4nncn4C)CC(C)C3)CC=C1)C2=O
• InChI: InChI=1S/C30H39N5OS/c1-20-7-6-10-34(16-20)17-22-11-25-26(27(12-22)37-4)18-35(28(25)36)24-9-5-8-23(13-24)30(14-21(2)15-30)29-32-31-19-33(29)3/h5,9,11-13,19-21,23H,6-8,10,14-18H2,1-4H3/t20-,21?,23?,30?/m0/s1
• InChIKey: GCUSWWSBWQNUSD-KZUAEZQUSA-N
• XLogP: 5.55
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one (CID 169179521) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one is CSc1cc(CN2CCC[C@H](C)C2)cc2c1CN(C1=CC(C3(c4nncn4C)CC(C)C3)CC=C1)C2=O.

What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one?

The InChIKey is GCUSWWSBWQNUSD-KZUAEZQUSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-20-7-6-10-34(16-20)17-22-11-25-26(27(12-22)37-4)18-35(28(25)36)24-9-5-8-23(13-24)30(14-21(2)15-30)29-32-31-19-33(29)3/h5,9,11-13,19-21,23H,6-8,10,14-18H2,1-4H3/t20-,21?,23?,30?/m0/s1.

What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one?

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one has a molecular weight of 517.74 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,5-dien-1-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one is sourced from PubChem (CID 169179521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).