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-(3-methoxyphenoxy)propan-2-ol

C29H31ClN2O3 — CID 155522480

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-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C29H31ClN2O3/c1-34-25-5-2-6-26(17-25)35-19-24(33)18-32-14-11-20(12-15-32)28-27-10-9-23(30)16-22(27)8-7-21-4-3-13-31-29(21)28/h2-6,9-10,13,16-17,24,33H,7-8,11-12,14-15,18-19H2,1H3
InChIKeyDTOIKVVBEFXDFE-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-(3-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-(3-methoxyphenoxy)propan-2-ol (PubChem CID 155522480) 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-(3-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-(3-methoxyphenoxy)propan-2-ol
PubChem CID155522480
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-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C29H31ClN2O3/c1-34-25-5-2-6-26(17-25)35-19-24(33)18-32-14-11-20(12-15-32)28-27-10-9-23(30)16-22(27)8-7-21-4-3-13-31-29(21)28/h2-6,9-10,13,16-17,24,33H,7-8,11-12,14-15,18-19H2,1H3
InChIKeyDTOIKVVBEFXDFE-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-(3-methoxyphenoxy)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-(3-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-(3-methoxyphenoxy)propan-2-ol (CID 155522480) 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-(3-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-(3-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-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OCC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.
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-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is DTOIKVVBEFXDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-34-25-5-2-6-26(17-25)35-19-24(33)18-32-14-11-20(12-15-32)28-27-10-9-23(30)16-22(27)8-7-21-4-3-13-31-29(21)28/h2-6,9-10,13,16-17,24,33H,7-8,11-12,14-15,18-19H2,1H3.
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-(3-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-(3-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-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 155522480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).