(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol

C22H25ClN2O — CID 46893502

IUPAC(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol
SMILESC[C@H](CO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H25ClN2O/c1-15(14-26)25-11-8-16(9-12-25)21-20-7-6-19(23)13-18(20)5-4-17-3-2-10-24-22(17)21/h2-3,6-7,10,13,15,26H,4-5,8-9,11-12,14H2,1H3/t15-/m1/s1
InChIKeyOOOGYHDDMFLPAC-OAHLLOKOSA-N
MW368.91 g/mol
LogP4.11
Rot. Bonds2

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

(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol (PubChem CID 46893502) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol
PubChem CID46893502
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol
SMILESC[C@H](CO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H25ClN2O/c1-15(14-26)25-11-8-16(9-12-25)21-20-7-6-19(23)13-18(20)5-4-17-3-2-10-24-22(17)21/h2-3,6-7,10,13,15,26H,4-5,8-9,11-12,14H2,1H3/t15-/m1/s1
InChIKeyOOOGYHDDMFLPAC-OAHLLOKOSA-N
XLogP4.11
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol?
The IUPAC name of (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol (CID 46893502) is (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol is C[C@H](CO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol?
The InChIKey is OOOGYHDDMFLPAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-15(14-26)25-11-8-16(9-12-25)21-20-7-6-19(23)13-18(20)5-4-17-3-2-10-24-22(17)21/h2-3,6-7,10,13,15,26H,4-5,8-9,11-12,14H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol?
(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol has a molecular weight of 368.91 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 46893502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).