[9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C29H42N4O3S — CID 167269676

About [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 167269676) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 167269676
• Molecular Formula: C29H42N4O3S
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.30
• IUPAC Name: [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: CCCN1NCCC1S(=O)(=O)N1CCCCN2C(CO)C(c3ccc(-c4cccc(C)c4C)cc3)C2C1
• InChI: InChI=1S/C29H42N4O3S/c1-4-16-33-28(14-15-30-33)37(35,36)31-17-5-6-18-32-26(19-31)29(27(32)20-34)24-12-10-23(11-13-24)25-9-7-8-21(2)22(25)3/h7-13,26-30,34H,4-6,14-20H2,1-3H3
• InChIKey: LRGFYIBJQAFTBQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 167269676) is [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CCCN1NCCC1S(=O)(=O)N1CCCCN2C(CO)C(c3ccc(-c4cccc(C)c4C)cc3)C2C1.

What is the InChIKey of [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is LRGFYIBJQAFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-4-16-33-28(14-15-30-33)37(35,36)31-17-5-6-18-32-26(19-31)29(27(32)20-34)24-12-10-23(11-13-24)25-9-7-8-21(2)22(25)3/h7-13,26-30,34H,4-6,14-20H2,1-3H3.

What are the key properties of [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

[9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 526.75 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 167269676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).