4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C23H41NO2 — CID 66838133

About 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 66838133) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
• PubChem CID: 66838133
• Molecular Formula: C23H41NO2
• Molecular Weight: 363.59 g/mol
• Exact Mass: 363.31
• IUPAC Name: 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
• SMILES: C=C1CCC2C(CNCC(C)C)C(C3(C)CCC(O)CC3O)CCC12C
• InChI: InChI=1S/C23H41NO2/c1-15(2)13-24-14-18-19-7-6-16(3)22(19,4)11-9-20(18)23(5)10-8-17(25)12-21(23)26/h15,17-21,24-26H,3,6-14H2,1-2,4-5H3
• InChIKey: WZVBGJKETLZALR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

The IUPAC name of 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 66838133) is 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

What is the SMILES notation for 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

The canonical SMILES for 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2C(CNCC(C)C)C(C3(C)CCC(O)CC3O)CCC12C.

What is the InChIKey of 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

The InChIKey is WZVBGJKETLZALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2/c1-15(2)13-24-14-18-19-7-6-16(3)22(19,4)11-9-20(18)23(5)10-8-17(25)12-21(23)26/h15,17-21,24-26H,3,6-14H2,1-2,4-5H3.

What are the key properties of 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?

4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 363.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 66838133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).