9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one

C18H24N4O — CID 123399679

IUPAC9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
SMILESCc1ccccc1CN1C2=NCCN2C(=O)C2(C)CNCCC12
InChIInChI=1S/C18H24N4O/c1-13-5-3-4-6-14(13)11-22-15-7-8-19-12-18(15,2)16(23)21-10-9-20-17(21)22/h3-6,15,19H,7-12H2,1-2H3
InChIKeyHSGMWPRJCGGETA-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.38
Rot. Bonds2

About 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one

9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one (PubChem CID 123399679) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one.

Molecular Properties

Compound Name9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
PubChem CID123399679
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
SMILESCc1ccccc1CN1C2=NCCN2C(=O)C2(C)CNCCC12
InChIInChI=1S/C18H24N4O/c1-13-5-3-4-6-14(13)11-22-15-7-8-19-12-18(15,2)16(23)21-10-9-20-17(21)22/h3-6,15,19H,7-12H2,1-2H3
InChIKeyHSGMWPRJCGGETA-UHFFFAOYSA-N
XLogP1.38
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
The IUPAC name of 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one (CID 123399679) is 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one.
What is the SMILES notation for 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
The canonical SMILES for 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one is Cc1ccccc1CN1C2=NCCN2C(=O)C2(C)CNCCC12.
What is the InChIKey of 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
The InChIKey is HSGMWPRJCGGETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-5-3-4-6-14(13)11-22-15-7-8-19-12-18(15,2)16(23)21-10-9-20-17(21)22/h3-6,15,19H,7-12H2,1-2H3.
What are the key properties of 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one has a molecular weight of 312.42 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one is sourced from PubChem (CID 123399679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).