9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane

C19H25N3O — CID 91004907

IUPAC9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane
SMILESCC.CC1=C2c3cc(C)c4c(c3CC23CCC(C3)C1=O)NNN4
InChIInChI=1S/C17H19N3O.C2H6/c1-8-5-11-12(15-14(8)18-20-19-15)7-17-4-3-10(6-17)16(21)9(2)13(11)17;1-2/h5,10,18-20H,3-4,6-7H2,1-2H3;1-2H3
InChIKeyVUBFBIWTGPKQTN-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.98
Rot. Bonds

About 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane

9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane (PubChem CID 91004907) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane.

Molecular Properties

Compound Name9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane
PubChem CID91004907
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane
SMILESCC.CC1=C2c3cc(C)c4c(c3CC23CCC(C3)C1=O)NNN4
InChIInChI=1S/C17H19N3O.C2H6/c1-8-5-11-12(15-14(8)18-20-19-15)7-17-4-3-10(6-17)16(21)9(2)13(11)17;1-2/h5,10,18-20H,3-4,6-7H2,1-2H3;1-2H3
InChIKeyVUBFBIWTGPKQTN-UHFFFAOYSA-N
XLogP3.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane?
The IUPAC name of 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane (CID 91004907) is 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane.
What is the SMILES notation for 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane?
The canonical SMILES for 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane is CC.CC1=C2c3cc(C)c4c(c3CC23CCC(C3)C1=O)NNN4.
What is the InChIKey of 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane?
The InChIKey is VUBFBIWTGPKQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.C2H6/c1-8-5-11-12(15-14(8)18-20-19-15)7-17-4-3-10(6-17)16(21)9(2)13(11)17;1-2/h5,10,18-20H,3-4,6-7H2,1-2H3;1-2H3.
What are the key properties of 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane?
9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane has a molecular weight of 311.43 g/mol, XLogP of 3.98, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),9,12-tetraen-14-one;ethane is sourced from PubChem (CID 91004907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).