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

C20H21N5 — CID 122451774

IUPAC3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESC1=Nc2ncc3cnn(C4CCCN(Cc5ccccc5)C4)c3c2C1
InChIInChI=1S/C20H21N5/c1-2-5-15(6-3-1)13-24-10-4-7-17(14-24)25-19-16(12-23-25)11-22-20-18(19)8-9-21-20/h1-3,5-6,9,11-12,17H,4,7-8,10,13-14H2
InChIKeyQYAPXEPXTPVUIW-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.53
Rot. Bonds3

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

3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 122451774) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID122451774
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESC1=Nc2ncc3cnn(C4CCCN(Cc5ccccc5)C4)c3c2C1
InChIInChI=1S/C20H21N5/c1-2-5-15(6-3-1)13-24-10-4-7-17(14-24)25-19-16(12-23-25)11-22-20-18(19)8-9-21-20/h1-3,5-6,9,11-12,17H,4,7-8,10,13-14H2
InChIKeyQYAPXEPXTPVUIW-UHFFFAOYSA-N
XLogP3.53
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
CID 71646521
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56701298
4-[4-[(3-indazol-1-ylpiperidin-1-yl)methyl]phenyl]morpholine
CID 123895819
N-(1-benzylpiperidin-3-yl)-5-fluoropyrimidin-2-amine
CID 115749931
1-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]indazole
CID 90863362
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
3-[(3R)-1-benzylpiperidin-3-yl]-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 97166664
1-(1-benzylpyrrolidin-3-yl)piperidin-3-amine
CID 61296822
1-benzyl-N-(2-fluoroethyl)piperidin-3-amine
CID 80695683
1-[3-(1-benzylpiperidin-3-yl)imidazol-4-yl]-N-methylmethanamine
CID 66149343
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
N-(1-benzylpiperidin-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55655382

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 122451774) is 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is C1=Nc2ncc3cnn(C4CCCN(Cc5ccccc5)C4)c3c2C1.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is QYAPXEPXTPVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-2-5-15(6-3-1)13-24-10-4-7-17(14-24)25-19-16(12-23-25)11-22-20-18(19)8-9-21-20/h1-3,5-6,9,11-12,17H,4,7-8,10,13-14H2.
What are the key properties of 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 331.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 122451774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).