9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol

C32H54N2O2 — CID 123527262

About 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol

9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol (PubChem CID 123527262) has the molecular formula C32H54N2O2 and a molecular weight of 498.80 g/mol. Its IUPAC name is 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol.

Molecular Properties

• Compound Name: 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol
• PubChem CID: 123527262
• Molecular Formula: C32H54N2O2
• Molecular Weight: 498.80 g/mol
• Exact Mass: 498.42
• IUPAC Name: 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol
• SMILES: CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC(O)(C(C)C2CCC(C)CN2CCN(C)C)C1
• InChI: InChI=1S/C32H54N2O2/c1-21-7-10-30(34(20-21)16-15-33(5)6)23(3)32(36)14-12-26-27-9-8-24-17-25(35)11-13-31(24,4)29(27)18-28(26)22(2)19-32/h8,21,23,25-27,29-30,35-36H,7,9-20H2,1-6H3
• InChIKey: ITRWNKBMYZWRIP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.80
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol?

The IUPAC name of 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol (CID 123527262) is 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol.

What is the SMILES notation for 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol?

The canonical SMILES for 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol is CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC(O)(C(C)C2CCC(C)CN2CCN(C)C)C1.

What is the InChIKey of 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol?

The InChIKey is ITRWNKBMYZWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2O2/c1-21-7-10-30(34(20-21)16-15-33(5)6)23(3)32(36)14-12-26-27-9-8-24-17-25(35)11-13-31(24,4)29(27)18-28(26)22(2)19-32/h8,21,23,25-27,29-30,35-36H,7,9-20H2,1-6H3.

What are the key properties of 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol?

9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol has a molecular weight of 498.80 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[1-[2-(dimethylamino)ethyl]-5-methylpiperidin-2-yl]ethyl]-11,12b-dimethyl-1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-3,9-diol is sourced from PubChem (CID 123527262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).