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

C18H17N5O2 — CID 66504961

IUPAC4-(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
SMILESCOCc1nc2ncc3c(=O)n(Cc4ccc(C)cc4)ccc3n2n1
InChIInChI=1S/C18H17N5O2/c1-12-3-5-13(6-4-12)10-22-8-7-15-14(17(22)24)9-19-18-20-16(11-25-2)21-23(15)18/h3-9H,10-11H2,1-2H3
InChIKeyZXFHASHQKYZUEB-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.94
Rot. Bonds4

About 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

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 (PubChem CID 66504961) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID66504961
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-(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
SMILESCOCc1nc2ncc3c(=O)n(Cc4ccc(C)cc4)ccc3n2n1
InChIInChI=1S/C18H17N5O2/c1-12-3-5-13(6-4-12)10-22-8-7-15-14(17(22)24)9-19-18-20-16(11-25-2)21-23(15)18/h3-9H,10-11H2,1-2H3
InChIKeyZXFHASHQKYZUEB-UHFFFAOYSA-N
XLogP1.94
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504856
11-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504871
4-(methoxymethyl)-11-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504894
11-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56920485
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
11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56923252
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885
4-(methoxymethyl)-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66489384
4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504899
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1nc2ncc3c(=O)n(Cc4ccc(C)cc4)ccc3n2n1.
What is the InChIKey of 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?
The InChIKey is ZXFHASHQKYZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-3-5-13(6-4-12)10-22-8-7-15-14(17(22)24)9-19-18-20-16(11-25-2)21-23(15)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 335.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66504961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).