13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C25H23Cl2N3 — CID 10320810

IUPAC13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cccnc2Cl)CC1
InChIInChI=1S/C25H23Cl2N3/c26-21-7-8-22-19(15-21)6-5-18-3-1-11-28-24(18)23(22)17-9-13-30(14-10-17)16-20-4-2-12-29-25(20)27/h1-4,7-8,11-12,15H,5-6,9-10,13-14,16H2
InChIKeyPQIFGRSJIPGQGK-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.98
Rot. Bonds2

About 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 10320810) has the molecular formula C25H23Cl2N3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-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-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10320810
Molecular FormulaC25H23Cl2N3
Molecular Weight436.39 g/mol
Exact Mass435.13
IUPAC Name13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cccnc2Cl)CC1
InChIInChI=1S/C25H23Cl2N3/c26-21-7-8-22-19(15-21)6-5-18-3-1-11-28-24(18)23(22)17-9-13-30(14-10-17)16-20-4-2-12-29-25(20)27/h1-4,7-8,11-12,15H,5-6,9-10,13-14,16H2
InChIKeyPQIFGRSJIPGQGK-UHFFFAOYSA-N
XLogP5.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-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-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10320810) is 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-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-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-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-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cccnc2Cl)CC1.
What is the InChIKey of 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is PQIFGRSJIPGQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3/c26-21-7-8-22-19(15-21)6-5-18-3-1-11-28-24(18)23(22)17-9-13-30(14-10-17)16-20-4-2-12-29-25(20)27/h1-4,7-8,11-12,15H,5-6,9-10,13-14,16H2.
What are the key properties of 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 436.39 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 10320810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).