N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide

C18H16N6O3 — CID 66504763

IUPACN-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide
SMILESCOCc1nc2ncc3c(=O)n(NC(=O)c4ccccc4C)ccc3n2n1
InChIInChI=1S/C18H16N6O3/c1-11-5-3-4-6-12(11)16(25)22-23-8-7-14-13(17(23)26)9-19-18-20-15(10-27-2)21-24(14)18/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyWPHLYZLEZCNVOW-UHFFFAOYSA-N
MW364.37 g/mol
LogP1.28
Rot. Bonds4

About N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide

N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide (PubChem CID 66504763) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide
PubChem CID66504763
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC NameN-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide
SMILESCOCc1nc2ncc3c(=O)n(NC(=O)c4ccccc4C)ccc3n2n1
InChIInChI=1S/C18H16N6O3/c1-11-5-3-4-6-12(11)16(25)22-23-8-7-14-13(17(23)26)9-19-18-20-15(10-27-2)21-24(14)18/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyWPHLYZLEZCNVOW-UHFFFAOYSA-N
XLogP1.28
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide with MolForge

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Related Compounds

methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
CID 66504848
4-(methoxymethyl)-11-[(4-methylphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504961
4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504953
4-(methoxymethyl)-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504914
N-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-2-methylpropanamide
CID 66504802
11-[3-(dimethylamino)propyl]-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653978
4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653560
4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 17198719
(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea
CID 29022051
4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864375
methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504507
N-(2-cyclopropyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-2-methylbenzamide
CID 1457899

Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide?
The IUPAC name of N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide (CID 66504763) is N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide?
The canonical SMILES for N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide is COCc1nc2ncc3c(=O)n(NC(=O)c4ccccc4C)ccc3n2n1.
What is the InChIKey of N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide?
The InChIKey is WPHLYZLEZCNVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c1-11-5-3-4-6-12(11)16(25)22-23-8-7-14-13(17(23)26)9-19-18-20-15(10-27-2)21-24(14)18/h3-9H,10H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide?
N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide has a molecular weight of 364.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide is sourced from PubChem (CID 66504763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).