12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one

C23H30N2O4 — CID 123475279

About 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one

12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one (PubChem CID 123475279) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one.

Molecular Properties

• Compound Name: 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one
• PubChem CID: 123475279
• Molecular Formula: C23H30N2O4
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.22
• IUPAC Name: 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one
• SMILES: CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4(C)C(O)(CO)C1=O)C32
• InChI: InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(29-4)13-17(16)24(3)20(22,2)23(28,14-26)19(21)27/h6-9,13,18,26,28H,5,10-12,14H2,1-4H3
• InChIKey: KXCIUFOLRJSQSZ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one?

The IUPAC name of 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one (CID 123475279) is 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one.

What is the SMILES notation for 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one?

The canonical SMILES for 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one is CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4(C)C(O)(CO)C1=O)C32.

What is the InChIKey of 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one?

The InChIKey is KXCIUFOLRJSQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(29-4)13-17(16)24(3)20(22,2)23(28,14-26)19(21)27/h6-9,13,18,26,28H,5,10-12,14H2,1-4H3.

What are the key properties of 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one?

12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one has a molecular weight of 398.50 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one is sourced from PubChem (CID 123475279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).