3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C21H23N5 — CID 58394828

IUPAC3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5/c1-15-24-19-13-23-21-18(7-10-22-21)20(19)26(15)17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23)
InChIKeyHEMGMIJDFOQHRV-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.06
Rot. Bonds3

About 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58394828) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58394828
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5/c1-15-24-19-13-23-21-18(7-10-22-21)20(19)26(15)17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23)
InChIKeyHEMGMIJDFOQHRV-UHFFFAOYSA-N
XLogP4.06
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58394828) is 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is HEMGMIJDFOQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-15-24-19-13-23-21-18(7-10-22-21)20(19)26(15)17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23).
What are the key properties of 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 345.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58394828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).