13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

C21H23ClN2 — CID 15485292

IUPAC13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene
SMILESCCc1cc2c(cc1Cl)C=Cc1cccnc1C2C1CCNCC1
InChIInChI=1S/C21H23ClN2/c1-2-14-12-18-17(13-19(14)22)6-5-16-4-3-9-24-21(16)20(18)15-7-10-23-11-8-15/h3-6,9,12-13,15,20,23H,2,7-8,10-11H2,1H3
InChIKeyFDGNDSSLDSWXMM-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.91
Rot. Bonds2

About 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene (PubChem CID 15485292) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene.

Molecular Properties

Compound Name13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene
PubChem CID15485292
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene
SMILESCCc1cc2c(cc1Cl)C=Cc1cccnc1C2C1CCNCC1
InChIInChI=1S/C21H23ClN2/c1-2-14-12-18-17(13-19(14)22)6-5-16-4-3-9-24-21(16)20(18)15-7-10-23-11-8-15/h3-6,9,12-13,15,20,23H,2,7-8,10-11H2,1H3
InChIKeyFDGNDSSLDSWXMM-UHFFFAOYSA-N
XLogP4.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene?
The IUPAC name of 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene (CID 15485292) is 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene.
What is the SMILES notation for 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene?
The canonical SMILES for 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene is CCc1cc2c(cc1Cl)C=Cc1cccnc1C2C1CCNCC1.
What is the InChIKey of 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene?
The InChIKey is FDGNDSSLDSWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2/c1-2-14-12-18-17(13-19(14)22)6-5-16-4-3-9-24-21(16)20(18)15-7-10-23-11-8-15/h3-6,9,12-13,15,20,23H,2,7-8,10-11H2,1H3.
What are the key properties of 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene?
13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene has a molecular weight of 338.88 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-14-ethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene is sourced from PubChem (CID 15485292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).