3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C17H19N5O2 — CID 12671233

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1ccc(CN2CCc3c(C)nc4ncnn4c32)cc1OC
InChIInChI=1S/C17H19N5O2/c1-11-13-6-7-21(16(13)22-17(20-11)18-10-19-22)9-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyLKUQNLGREIXRKE-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.01
Rot. Bonds4

About 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671233) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671233
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1ccc(CN2CCc3c(C)nc4ncnn4c32)cc1OC
InChIInChI=1S/C17H19N5O2/c1-11-13-6-7-21(16(13)22-17(20-11)18-10-19-22)9-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyLKUQNLGREIXRKE-UHFFFAOYSA-N
XLogP2.01
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671233) is 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is COc1ccc(CN2CCc3c(C)nc4ncnn4c32)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is LKUQNLGREIXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-11-13-6-7-21(16(13)22-17(20-11)18-10-19-22)9-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 325.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).