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

C22H23ClN2 — CID 155567448

IUPAC13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CC2)CC1
InChIInChI=1S/C22H23ClN2/c23-18-5-8-20-17(14-18)4-3-16-2-1-11-24-22(16)21(20)15-9-12-25(13-10-15)19-6-7-19/h1-2,5,8,11,14,19H,3-4,6-7,9-10,12-13H2
InChIKeyAERRKKBSDKIBCD-UHFFFAOYSA-N
MW350.89 g/mol
LogP4.89
Rot. Bonds1

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

13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 155567448) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 13-chloro-2-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID155567448
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CC2)CC1
InChIInChI=1S/C22H23ClN2/c23-18-5-8-20-17(14-18)4-3-16-2-1-11-24-22(16)21(20)15-9-12-25(13-10-15)19-6-7-19/h1-2,5,8,11,14,19H,3-4,6-7,9-10,12-13H2
InChIKeyAERRKKBSDKIBCD-UHFFFAOYSA-N
XLogP4.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 155567448) is 13-chloro-2-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-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-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CC2)CC1.
What is the InChIKey of 13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is AERRKKBSDKIBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2/c23-18-5-8-20-17(14-18)4-3-16-2-1-11-24-22(16)21(20)15-9-12-25(13-10-15)19-6-7-19/h1-2,5,8,11,14,19H,3-4,6-7,9-10,12-13H2.
What are the key properties of 13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 350.89 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 155567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).