N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C22H22N4O3 — CID 3600780

IUPACN-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1
InChIInChI=1S/C22H22N4O3/c1-14-5-4-12-26-19(14)24-20-17(22(26)28)13-18(25(20)2)21(27)23-11-10-15-6-8-16(29-3)9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)
InChIKeySGVMFCPZYSIKTD-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.48
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3600780) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3600780
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1
InChIInChI=1S/C22H22N4O3/c1-14-5-4-12-26-19(14)24-20-17(22(26)28)13-18(25(20)2)21(27)23-11-10-15-6-8-16(29-3)9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)
InChIKeySGVMFCPZYSIKTD-UHFFFAOYSA-N
XLogP2.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-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-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3600780) is N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is SGVMFCPZYSIKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-5-4-12-26-19(14)24-20-17(22(26)28)13-18(25(20)2)21(27)23-11-10-15-6-8-16(29-3)9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3600780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).