2-[2-[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]phenyl]-2-methylpropanoic acid

C32H35ClN2O2 — CID 166927009

IUPAC2-[2-[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]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C32H35ClN2O2/c1-32(2,31(36)37)28-10-4-3-7-22(28)9-6-18-35-19-15-23(16-20-35)29-27-14-13-26(33)21-25(27)12-11-24-8-5-17-34-30(24)29/h3-5,7-8,10,13-14,17,21H,6,9,11-12,15-16,18-20H2,1-2H3,(H,36,37)
InChIKeyVYYQLUAUZGYADZ-UHFFFAOYSA-N
MW515.10 g/mol
LogP6.73
Rot. Bonds6

About 2-[2-[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]phenyl]-2-methylpropanoic acid

2-[2-[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]phenyl]-2-methylpropanoic acid (PubChem CID 166927009) has the molecular formula C32H35ClN2O2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-[2-[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]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[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]phenyl]-2-methylpropanoic acid
PubChem CID166927009
Molecular FormulaC32H35ClN2O2
Molecular Weight515.10 g/mol
Exact Mass514.24
IUPAC Name2-[2-[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]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C32H35ClN2O2/c1-32(2,31(36)37)28-10-4-3-7-22(28)9-6-18-35-19-15-23(16-20-35)29-27-14-13-26(33)21-25(27)12-11-24-8-5-17-34-30(24)29/h3-5,7-8,10,13-14,17,21H,6,9,11-12,15-16,18-20H2,1-2H3,(H,36,37)
InChIKeyVYYQLUAUZGYADZ-UHFFFAOYSA-N
XLogP6.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[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]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[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]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[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]phenyl]-2-methylpropanoic acid (CID 166927009) is 2-[2-[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]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[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]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[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]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccccc1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-[2-[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]phenyl]-2-methylpropanoic acid?
The InChIKey is VYYQLUAUZGYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O2/c1-32(2,31(36)37)28-10-4-3-7-22(28)9-6-18-35-19-15-23(16-20-35)29-27-14-13-26(33)21-25(27)12-11-24-8-5-17-34-30(24)29/h3-5,7-8,10,13-14,17,21H,6,9,11-12,15-16,18-20H2,1-2H3,(H,36,37).
What are the key properties of 2-[2-[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]phenyl]-2-methylpropanoic acid?
2-[2-[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]phenyl]-2-methylpropanoic acid has a molecular weight of 515.10 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[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]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166927009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).