1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol

C19H34N2O4S — CID 60501626

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol (PubChem CID 60501626) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
• PubChem CID: 60501626
• Molecular Formula: C19H34N2O4S
• Molecular Weight: 386.56 g/mol
• Exact Mass: 386.22
• IUPAC Name: 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
• SMILES: CC1(C)C2CC=C(COCC(O)CN3CCCN(S(C)(=O)=O)CC3)C1C2
• InChI: InChI=1S/C19H34N2O4S/c1-19(2)16-6-5-15(18(19)11-16)13-25-14-17(22)12-20-7-4-8-21(10-9-20)26(3,23)24/h5,16-18,22H,4,6-14H2,1-3H3
• InChIKey: OMZHNWURGBGJQK-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.56
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol?

The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol (CID 60501626) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol.

What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol?

The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol is CC1(C)C2CC=C(COCC(O)CN3CCCN(S(C)(=O)=O)CC3)C1C2.

What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol?

The InChIKey is OMZHNWURGBGJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4S/c1-19(2)16-6-5-15(18(19)11-16)13-25-14-17(22)12-20-7-4-8-21(10-9-20)26(3,23)24/h5,16-18,22H,4,6-14H2,1-3H3.

What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol?

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol has a molecular weight of 386.56 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol is sourced from PubChem (CID 60501626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).