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

C20H18N4O3 — CID 984704

IUPACN-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1
InChIInChI=1S/C20H18N4O3/c1-23-16(19(25)21-12-13-6-8-14(27-2)9-7-13)11-15-18(23)22-17-5-3-4-10-24(17)20(15)26/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyCMGSGIXVLLKXTA-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.12
Rot. Bonds4

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

N-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 984704) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-methyl-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-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID984704
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1
InChIInChI=1S/C20H18N4O3/c1-23-16(19(25)21-12-13-6-8-14(27-2)9-7-13)11-15-18(23)22-17-5-3-4-10-24(17)20(15)26/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyCMGSGIXVLLKXTA-UHFFFAOYSA-N
XLogP2.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4189020
6-methyl-N-(2-methylpropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852292
6,10-dimethyl-N-[(4-methylphenyl)methyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3600771
6-methyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 146154460
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 8003951
N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 45128424
N-(2-ethoxyphenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3671146
6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3659394
N-(4-fluorophenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3670742
6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98162457
N-cyclohexyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4524648
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3813742

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-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-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 984704) is N-[(4-methoxyphenyl)methyl]-6-methyl-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-[(4-methoxyphenyl)methyl]-6-methyl-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-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is CMGSGIXVLLKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-16(19(25)21-12-13-6-8-14(27-2)9-7-13)11-15-18(23)22-17-5-3-4-10-24(17)20(15)26/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[(4-methoxyphenyl)methyl]-6-methyl-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 362.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-methyl-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 984704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).