4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane

C19H30N2O — CID 168890236

IUPAC4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane
SMILESCC.CC.CC1/C=N/c2ccccc2C(=O)N(C)CC=CC1
InChIInChI=1S/C15H18N2O.2C2H6/c1-12-7-5-6-10-17(2)15(18)13-8-3-4-9-14(13)16-11-12;2*1-2/h3-6,8-9,11-12H,7,10H2,1-2H3;2*1-2H3/b6-5?,16-11+;;
InChIKeyPFZZPIVMLFVGPY-HYYDSEDZSA-N
MW302.46 g/mol
LogP5.11
Rot. Bonds

About 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane

4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane (PubChem CID 168890236) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane.

Molecular Properties

Compound Name4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane
PubChem CID168890236
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane
SMILESCC.CC.CC1/C=N/c2ccccc2C(=O)N(C)CC=CC1
InChIInChI=1S/C15H18N2O.2C2H6/c1-12-7-5-6-10-17(2)15(18)13-8-3-4-9-14(13)16-11-12;2*1-2/h3-6,8-9,11-12H,7,10H2,1-2H3;2*1-2H3/b6-5?,16-11+;;
InChIKeyPFZZPIVMLFVGPY-HYYDSEDZSA-N
XLogP5.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane?
The IUPAC name of 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane (CID 168890236) is 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane.
What is the SMILES notation for 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane?
The canonical SMILES for 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane is CC.CC.CC1/C=N/c2ccccc2C(=O)N(C)CC=CC1.
What is the InChIKey of 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane?
The InChIKey is PFZZPIVMLFVGPY-HYYDSEDZSA-N. The full InChI is InChI=1S/C15H18N2O.2C2H6/c1-12-7-5-6-10-17(2)15(18)13-8-3-4-9-14(13)16-11-12;2*1-2/h3-6,8-9,11-12H,7,10H2,1-2H3;2*1-2H3/b6-5?,16-11+;;.
What are the key properties of 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane?
4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane has a molecular weight of 302.46 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),2,6,11,13-pentaen-10-one;ethane is sourced from PubChem (CID 168890236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).