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

C20H21N5 — CID 58394820

IUPAC3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C20H21N5/c1-2-5-15(6-3-1)12-24-10-4-7-16(13-24)25-14-23-18-11-22-20-17(19(18)25)8-9-21-20/h1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,21,22)/t16-/m0/s1
InChIKeyJKBCOYYDLUKZLA-INIZCTEOSA-N
MW331.42 g/mol
LogP3.75
Rot. Bonds3

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

3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58394820) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58394820
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C20H21N5/c1-2-5-15(6-3-1)12-24-10-4-7-16(13-24)25-14-23-18-11-22-20-17(19(18)25)8-9-21-20/h1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,21,22)/t16-/m0/s1
InChIKeyJKBCOYYDLUKZLA-INIZCTEOSA-N
XLogP3.75
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58394820) is 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is c1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1.
What is the InChIKey of 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is JKBCOYYDLUKZLA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5/c1-2-5-15(6-3-1)12-24-10-4-7-16(13-24)25-14-23-18-11-22-20-17(19(18)25)8-9-21-20/h1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 331.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58394820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).