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-methoxyphenoxy)propan-2-ol

C29H31ClN2O3 — CID 155518920

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-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H31ClN2O3/c1-34-26-6-2-3-7-27(26)35-19-24(33)18-32-15-12-20(13-16-32)28-25-11-10-23(30)17-22(25)9-8-21-5-4-14-31-29(21)28/h2-7,10-11,14,17,24,33H,8-9,12-13,15-16,18-19H2,1H3
InChIKeyCVJRDTQAGPSJHS-UHFFFAOYSA-N
MW491.03 g/mol
LogP5.18
Rot. Bonds6

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-methoxyphenoxy)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-methoxyphenoxy)propan-2-ol (PubChem CID 155518920) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 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-methoxyphenoxy)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-methoxyphenoxy)propan-2-ol
PubChem CID155518920
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
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-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H31ClN2O3/c1-34-26-6-2-3-7-27(26)35-19-24(33)18-32-15-12-20(13-16-32)28-25-11-10-23(30)17-22(25)9-8-21-5-4-14-31-29(21)28/h2-7,10-11,14,17,24,33H,8-9,12-13,15-16,18-19H2,1H3
InChIKeyCVJRDTQAGPSJHS-UHFFFAOYSA-N
XLogP5.18
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyphenoxy)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-methoxyphenoxy)propan-2-ol (CID 155518920) 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-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)propan-2-ol is COc1ccccc1OCC(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-methoxyphenoxy)propan-2-ol?
The InChIKey is CVJRDTQAGPSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-34-26-6-2-3-7-27(26)35-19-24(33)18-32-15-12-20(13-16-32)28-25-11-10-23(30)17-22(25)9-8-21-5-4-14-31-29(21)28/h2-7,10-11,14,17,24,33H,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-methoxyphenoxy)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-methoxyphenoxy)propan-2-ol has a molecular weight of 491.03 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 155518920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).