3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H18N4O — CID 42630799

IUPAC3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(Cc4ccccc4)n3c2n1
InChIInChI=1S/C19H18N4O/c1-12-18-13(2)21-16(11-14-7-5-4-6-8-14)23(18)19-15(20-12)9-10-17(22-19)24-3/h4-10H,11H2,1-3H3
InChIKeyGMHDAXGTOYEOJB-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.49
Rot. Bonds3

About 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42630799) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42630799
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(Cc4ccccc4)n3c2n1
InChIInChI=1S/C19H18N4O/c1-12-18-13(2)21-16(11-14-7-5-4-6-8-14)23(18)19-15(20-12)9-10-17(22-19)24-3/h4-10H,11H2,1-3H3
InChIKeyGMHDAXGTOYEOJB-UHFFFAOYSA-N
XLogP3.49
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335939
YM 90709
CID 1103147
3-(6-Methoxypyridin-2-yl)-7-phenylimidazo[1,2-a]pyridine
CID 5329342
N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
CID 23624262
TC-E 5005
CID 24802717
12-Methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805199
2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
3-(2-Fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46200734
4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335801
US11419874, Example 5
CID 110173727
6,7-Bis(3-methoxyphenyl)pteridine-2,4-diamine
CID 17755613
Imidazopyridine 10d
CID 5329343

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42630799) is 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(Cc4ccccc4)n3c2n1.
What is the InChIKey of 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is GMHDAXGTOYEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-12-18-13(2)21-16(11-14-7-5-4-6-8-14)23(18)19-15(20-12)9-10-17(22-19)24-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 318.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42630799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).