(8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane

C30H42N4O3S — CID 163703224

About (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane

(8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane (PubChem CID 163703224) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

• Compound Name: (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane
• PubChem CID: 163703224
• Molecular Formula: C30H42N4O3S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.30
• IUPAC Name: (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane
• SMILES: COC[C@@H]1C(c2ccc(-c3cccc(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)C3CC=NN3C(C)C)CCCCN12
• InChI: InChI=1S/C30H42N4O3S/c1-21(2)34-29(15-16-31-34)38(35,36)32-17-6-7-18-33-27(19-32)30(28(33)20-37-5)25-13-11-24(12-14-25)26-10-8-9-22(3)23(26)4/h8-14,16,21,27-30H,6-7,15,17-20H2,1-5H3/t27-,28+,29?,30?/m0/s1
• InChIKey: KCVIPXRVCHOGQT-HHIISAQVSA-N
• XLogP: 4.60
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane?

The IUPAC name of (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane (CID 163703224) is (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane.

What is the SMILES notation for (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane?

The canonical SMILES for (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1C(c2ccc(-c3cccc(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)C3CC=NN3C(C)C)CCCCN12.

What is the InChIKey of (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane?

The InChIKey is KCVIPXRVCHOGQT-HHIISAQVSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-21(2)34-29(15-16-31-34)38(35,36)32-17-6-7-18-33-27(19-32)30(28(33)20-37-5)25-13-11-24(12-14-25)26-10-8-9-22(3)23(26)4/h8-14,16,21,27-30H,6-7,15,17-20H2,1-5H3/t27-,28+,29?,30?/m0/s1.

What are the key properties of (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane?

(8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 538.76 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 163703224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).