13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

C19H19ClN2O — CID 45039437

IUPAC13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
SMILES[2H]C1([2H])CNCC([2H])([2H])C1=C1c2ccc(Cl)cc2CCc2cc(O)cnc21
InChIInChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2/i5D2,6D2
InChIKeyNDFMTPISBHBIKE-NZLXMSDQSA-N
MW330.85 g/mol
LogP3.72
Rot. Bonds

About 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol (PubChem CID 45039437) has the molecular formula C19H19ClN2O and a molecular weight of 330.85 g/mol. Its IUPAC name is 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol.

Molecular Properties

Compound Name13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
PubChem CID45039437
Molecular FormulaC19H19ClN2O
Molecular Weight330.85 g/mol
Exact Mass330.14
IUPAC Name13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
SMILES[2H]C1([2H])CNCC([2H])([2H])C1=C1c2ccc(Cl)cc2CCc2cc(O)cnc21
InChIInChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2/i5D2,6D2
InChIKeyNDFMTPISBHBIKE-NZLXMSDQSA-N
XLogP3.72
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.85
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol?
The IUPAC name of 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol (CID 45039437) is 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol.
What is the SMILES notation for 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol?
The canonical SMILES for 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol is [2H]C1([2H])CNCC([2H])([2H])C1=C1c2ccc(Cl)cc2CCc2cc(O)cnc21.
What is the InChIKey of 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol?
The InChIKey is NDFMTPISBHBIKE-NZLXMSDQSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2/i5D2,6D2.
What are the key properties of 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol?
13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol has a molecular weight of 330.85 g/mol, XLogP of 3.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol is sourced from PubChem (CID 45039437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).