9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol

C20H28N2O — CID 4281433

IUPAC9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)c3[nH]ncc3CC12
InChIInChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11,14-17,23H,4-10H2,1-2H3,(H,21,22)
InChIKeyNLDGHLGLNVFXFH-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.75
Rot. Bonds

About 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol

9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol (PubChem CID 4281433) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol.

Molecular Properties

Compound Name9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
PubChem CID4281433
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)c3[nH]ncc3CC12
InChIInChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11,14-17,23H,4-10H2,1-2H3,(H,21,22)
InChIKeyNLDGHLGLNVFXFH-UHFFFAOYSA-N
XLogP3.75
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
The IUPAC name of 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol (CID 4281433) is 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol.
What is the SMILES notation for 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
The canonical SMILES for 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)c3[nH]ncc3CC12.
What is the InChIKey of 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
The InChIKey is NLDGHLGLNVFXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11,14-17,23H,4-10H2,1-2H3,(H,21,22).
What are the key properties of 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol?
9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol has a molecular weight of 312.46 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-trien-16-ol is sourced from PubChem (CID 4281433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).