ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol

C25H42N2O — CID 91547722

About ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol

ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol (PubChem CID 91547722) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol.

Molecular Properties

• Compound Name: ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol
• PubChem CID: 91547722
• Molecular Formula: C25H42N2O
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.33
• IUPAC Name: ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol
• SMILES: CC.CC.CC.CCC1(O)Cn2c3c(c4ccccc42)CCN2CCCC1C32
• InChI: InChI=1S/C19H24N2O.3C2H6/c1-2-19(22)12-21-16-8-4-3-6-13(16)14-9-11-20-10-5-7-15(19)18(20)17(14)21;3*1-2/h3-4,6,8,15,18,22H,2,5,7,9-12H2,1H3;3*1-2H3
• InChIKey: SEFNOEJOOQFSPK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol?

The IUPAC name of ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol (CID 91547722) is ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol.

What is the SMILES notation for ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol?

The canonical SMILES for ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol is CC.CC.CC.CCC1(O)Cn2c3c(c4ccccc42)CCN2CCCC1C32.

What is the InChIKey of ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol?

The InChIKey is SEFNOEJOOQFSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.3C2H6/c1-2-19(22)12-21-16-8-4-3-6-13(16)14-9-11-20-10-5-7-15(19)18(20)17(14)21;3*1-2/h3-4,6,8,15,18,22H,2,5,7,9-12H2,1H3;3*1-2H3.

What are the key properties of ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol?

ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol has a molecular weight of 386.62 g/mol, XLogP of 6.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol is sourced from PubChem (CID 91547722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).