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

C16H17N5O — CID 1481928

IUPAC3-[(4-methoxyphenyl)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)cc1
InChIInChI=1S/C16H17N5O/c1-11-14-7-8-20(9-12-3-5-13(22-2)6-4-12)15(14)21-16(19-11)17-10-18-21/h3-6,10H,7-9H2,1-2H3
InChIKeyRMOZTEAMUBOYGD-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.00
Rot. Bonds3

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

3-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 1481928) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID1481928
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-[(4-methoxyphenyl)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)cc1
InChIInChI=1S/C16H17N5O/c1-11-14-7-8-20(9-12-3-5-13(22-2)6-4-12)15(14)21-16(19-11)17-10-18-21/h3-6,10H,7-9H2,1-2H3
InChIKeyRMOZTEAMUBOYGD-UHFFFAOYSA-N
XLogP2.00
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 1481928) is 3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is RMOZTEAMUBOYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-11-14-7-8-20(9-12-3-5-13(22-2)6-4-12)15(14)21-16(19-11)17-10-18-21/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-[(4-methoxyphenyl)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 295.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)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 1481928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).