3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid

C36H35ClN2O3S — CID 14980579

IUPAC3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCC1(C)Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C36H35ClN2O3S/c1-35(2,34(40)41)19-30-33-32-28(18-36(3,4)43-33)31(17-16-29(32)39(30)21-23-10-13-26(37)14-11-23)42-22-27-15-12-25(20-38-27)24-8-6-5-7-9-24/h5-17,20H,18-19,21-22H2,1-4H3,(H,40,41)
InChIKeyLUEKPNDPXYTKPW-UHFFFAOYSA-N
MW611.21 g/mol
LogP9.06
Rot. Bonds9

About 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid

3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 14980579) has the molecular formula C36H35ClN2O3S and a molecular weight of 611.21 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
PubChem CID14980579
Molecular FormulaC36H35ClN2O3S
Molecular Weight611.21 g/mol
Exact Mass610.21
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCC1(C)Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C36H35ClN2O3S/c1-35(2,34(40)41)19-30-33-32-28(18-36(3,4)43-33)31(17-16-29(32)39(30)21-23-10-13-26(37)14-11-23)42-22-27-15-12-25(20-38-27)24-8-6-5-7-9-24/h5-17,20H,18-19,21-22H2,1-4H3,(H,40,41)
InChIKeyLUEKPNDPXYTKPW-UHFFFAOYSA-N
XLogP9.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.21
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (CID 14980579) is 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is CC1(C)Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The InChIKey is LUEKPNDPXYTKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O3S/c1-35(2,34(40)41)19-30-33-32-28(18-36(3,4)43-33)31(17-16-29(32)39(30)21-23-10-13-26(37)14-11-23)42-22-27-15-12-25(20-38-27)24-8-6-5-7-9-24/h5-17,20H,18-19,21-22H2,1-4H3,(H,40,41).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid has a molecular weight of 611.21 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-6,6-dimethyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 14980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).