1-[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]-3-(2-methylphenoxy)propan-2-ol

C29H31ClN2O2 — CID 155549599

IUPAC1-[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]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H31ClN2O2/c1-20-5-2-3-7-27(20)34-19-25(33)18-32-15-12-21(13-16-32)28-26-11-10-24(30)17-23(26)9-8-22-6-4-14-31-29(22)28/h2-7,10-11,14,17,25,33H,8-9,12-13,15-16,18-19H2,1H3
InChIKeyWBGRHKYRAZUOQB-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.48
Rot. Bonds5

About 1-[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]-3-(2-methylphenoxy)propan-2-ol

1-[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]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 155549599) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 1-[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]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[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]-3-(2-methylphenoxy)propan-2-ol
PubChem CID155549599
Molecular FormulaC29H31ClN2O2
Molecular Weight475.03 g/mol
Exact Mass474.21
IUPAC Name1-[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]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H31ClN2O2/c1-20-5-2-3-7-27(20)34-19-25(33)18-32-15-12-21(13-16-32)28-26-11-10-24(30)17-23(26)9-8-22-6-4-14-31-29(22)28/h2-7,10-11,14,17,25,33H,8-9,12-13,15-16,18-19H2,1H3
InChIKeyWBGRHKYRAZUOQB-UHFFFAOYSA-N
XLogP5.48
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[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]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[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]-3-(2-methylphenoxy)propan-2-ol (CID 155549599) is 1-[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]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[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]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[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]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[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]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is WBGRHKYRAZUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O2/c1-20-5-2-3-7-27(20)34-19-25(33)18-32-15-12-21(13-16-32)28-26-11-10-24(30)17-23(26)9-8-22-6-4-14-31-29(22)28/h2-7,10-11,14,17,25,33H,8-9,12-13,15-16,18-19H2,1H3.
What are the key properties of 1-[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]-3-(2-methylphenoxy)propan-2-ol?
1-[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]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 475.03 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 155549599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).