N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C18H19N5O3 — CID 53183831

IUPACN-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)c1
InChIInChI=1S/C18H19N5O3/c1-26-13-4-2-3-12(9-13)10-19-18(25)22-8-6-14-15(11-22)21-16-5-7-20-23(16)17(14)24/h2-5,7,9,20H,6,8,10-11H2,1H3,(H,19,25)
InChIKeyYOYKQFWKTWLBRS-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.30
Rot. Bonds3

About N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183831) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183831
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)c1
InChIInChI=1S/C18H19N5O3/c1-26-13-4-2-3-12(9-13)10-19-18(25)22-8-6-14-15(11-22)21-16-5-7-20-23(16)17(14)24/h2-5,7,9,20H,6,8,10-11H2,1H3,(H,19,25)
InChIKeyYOYKQFWKTWLBRS-UHFFFAOYSA-N
XLogP1.30
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide 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 N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183831) is N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is COc1cccc(CNC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is YOYKQFWKTWLBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-26-13-4-2-3-12(9-13)10-19-18(25)22-8-6-14-15(11-22)21-16-5-7-20-23(16)17(14)24/h2-5,7,9,20H,6,8,10-11H2,1H3,(H,19,25).
What are the key properties of N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).