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

C34H32ClNO3S — CID 67883214

IUPAC3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCC1Cc2c(OCc3ccc4ccccc4c3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C34H32ClNO3S/c1-21-16-27-30(39-20-23-8-11-24-6-4-5-7-25(24)17-23)15-14-28-31(27)32(40-21)29(18-34(2,3)33(37)38)36(28)19-22-9-12-26(35)13-10-22/h4-15,17,21H,16,18-20H2,1-3H3,(H,37,38)
InChIKeyATCQCONJESIGJD-UHFFFAOYSA-N
MW570.15 g/mol
LogP8.77
Rot. Bonds8

About 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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-methyl-9-(naphthalen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 67883214) has the molecular formula C34H32ClNO3S and a molecular weight of 570.15 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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-methyl-9-(naphthalen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
PubChem CID67883214
Molecular FormulaC34H32ClNO3S
Molecular Weight570.15 g/mol
Exact Mass569.18
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCC1Cc2c(OCc3ccc4ccccc4c3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C34H32ClNO3S/c1-21-16-27-30(39-20-23-8-11-24-6-4-5-7-25(24)17-23)15-14-28-31(27)32(40-21)29(18-34(2,3)33(37)38)36(28)19-22-9-12-26(35)13-10-22/h4-15,17,21H,16,18-20H2,1-3H3,(H,37,38)
InChIKeyATCQCONJESIGJD-UHFFFAOYSA-N
XLogP8.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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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Related Compounds

3-[2-[(4-chlorophenyl)methyl]-9-(isoquinolin-3-ylmethoxy)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
CID 14980547
3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(4-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 14980541
2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid
CID 14980563
1-[2-[(4-chlorophenyl)methyl]-6-methyl-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-methylpropan-2-amine
CID 67883243
2,2-dimethyl-3-[6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-2-[(5-phenyl-2-pyridinyl)methyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid
CID 14980559
3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methylsulfanyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
CID 67883285
(2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid
CID 10326828
2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid
CID 14980593
2-[5-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methyl]furan-2-yl]acetic acid
CID 67850197
methyl (2R)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoate
CID 10349373
2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]acetic acid
CID 10842207
methyl 2-[[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]acetyl]-methylamino]propanoate
CID 10100808

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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-methyl-9-(naphthalen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (CID 67883214) is 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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-methyl-9-(naphthalen-2-ylmethoxy)-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-methyl-9-(naphthalen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is CC1Cc2c(OCc3ccc4ccccc4c3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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 ATCQCONJESIGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO3S/c1-21-16-27-30(39-20-23-8-11-24-6-4-5-7-25(24)17-23)15-14-28-31(27)32(40-21)29(18-34(2,3)33(37)38)36(28)19-22-9-12-26(35)13-10-22/h4-15,17,21H,16,18-20H2,1-3H3,(H,37,38).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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-methyl-9-(naphthalen-2-ylmethoxy)-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 570.15 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(naphthalen-2-ylmethoxy)-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 67883214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).