3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H18ClN7 — CID 136980288

IUPAC3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cn1
InChIInChI=1S/C18H18ClN7/c19-15-2-1-12(9-21-15)10-25-7-4-13(5-8-25)16-17-14-3-6-20-18(14)22-11-26(17)24-23-16/h1-3,6,9,11,13,20H,4-5,7-8,10H2
InChIKeyZYXZTTOCZPRXAH-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.03
Rot. Bonds3

About 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136980288) has the molecular formula C18H18ClN7 and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136980288
Molecular FormulaC18H18ClN7
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cn1
InChIInChI=1S/C18H18ClN7/c19-15-2-1-12(9-21-15)10-25-7-4-13(5-8-25)16-17-14-3-6-20-18(14)22-11-26(17)24-23-16/h1-3,6,9,11,13,20H,4-5,7-8,10H2
InChIKeyZYXZTTOCZPRXAH-UHFFFAOYSA-N
XLogP3.03
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136980288) is 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Clc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cn1.
What is the InChIKey of 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is ZYXZTTOCZPRXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7/c19-15-2-1-12(9-21-15)10-25-7-4-13(5-8-25)16-17-14-3-6-20-18(14)22-11-26(17)24-23-16/h1-3,6,9,11,13,20H,4-5,7-8,10H2.
What are the key properties of 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 367.84 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136980288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).