4-[3-[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]propyl]benzoic acid

C29H29ClN2O2 — CID 166926976

IUPAC4-[3-[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]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C29H29ClN2O2/c30-25-11-12-26-24(19-25)10-9-22-4-1-15-31-28(22)27(26)21-13-17-32(18-14-21)16-2-3-20-5-7-23(8-6-20)29(33)34/h1,4-8,11-12,15,19H,2-3,9-10,13-14,16-18H2,(H,33,34)
InChIKeyCSTPKAXJLQELNB-UHFFFAOYSA-N
MW473.02 g/mol
LogP6.06
Rot. Bonds5

About 4-[3-[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]propyl]benzoic acid

4-[3-[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]propyl]benzoic acid (PubChem CID 166926976) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 4-[3-[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]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[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]propyl]benzoic acid
PubChem CID166926976
Molecular FormulaC29H29ClN2O2
Molecular Weight473.02 g/mol
Exact Mass472.19
IUPAC Name4-[3-[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]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C29H29ClN2O2/c30-25-11-12-26-24(19-25)10-9-22-4-1-15-31-28(22)27(26)21-13-17-32(18-14-21)16-2-3-20-5-7-23(8-6-20)29(33)34/h1,4-8,11-12,15,19H,2-3,9-10,13-14,16-18H2,(H,33,34)
InChIKeyCSTPKAXJLQELNB-UHFFFAOYSA-N
XLogP6.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[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]propyl]benzoic acid 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 4-[3-[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]propyl]benzoic acid?
The IUPAC name of 4-[3-[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]propyl]benzoic acid (CID 166926976) is 4-[3-[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]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[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]propyl]benzoic acid?
The canonical SMILES for 4-[3-[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]propyl]benzoic acid is O=C(O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.
What is the InChIKey of 4-[3-[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]propyl]benzoic acid?
The InChIKey is CSTPKAXJLQELNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c30-25-11-12-26-24(19-25)10-9-22-4-1-15-31-28(22)27(26)21-13-17-32(18-14-21)16-2-3-20-5-7-23(8-6-20)29(33)34/h1,4-8,11-12,15,19H,2-3,9-10,13-14,16-18H2,(H,33,34).
What are the key properties of 4-[3-[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]propyl]benzoic acid?
4-[3-[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]propyl]benzoic acid has a molecular weight of 473.02 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[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]propyl]benzoic acid is sourced from PubChem (CID 166926976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).