13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C19H19ClN2 — CID 18715159

IUPAC13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2C1=CCNCC1
InChIInChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2
InChIKeyADSCCBORDDPTRQ-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.89
Rot. Bonds1

About 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 18715159) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID18715159
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2C1=CCNCC1
InChIInChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2
InChIKeyADSCCBORDDPTRQ-UHFFFAOYSA-N
XLogP3.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 18715159) is 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2C1=CCNCC1.
What is the InChIKey of 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is ADSCCBORDDPTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2.
What are the key properties of 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 310.83 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 18715159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).