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

C33H31ClN2O3S — CID 14980547

IUPAC3-[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
SMILESCC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C33H31ClN2O3S/c1-20-14-26-29(39-19-25-15-22-6-4-5-7-23(22)17-35-25)13-12-27-30(26)31(40-20)28(16-33(2,3)32(37)38)36(27)18-21-8-10-24(34)11-9-21/h4-13,15,17,20H,14,16,18-19H2,1-3H3,(H,37,38)
InChIKeyDQPPQABLZMJYBU-UHFFFAOYSA-N
MW571.14 g/mol
LogP8.16
Rot. Bonds8

About 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

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 (PubChem CID 14980547) has the molecular formula C33H31ClN2O3S and a molecular weight of 571.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID14980547
Molecular FormulaC33H31ClN2O3S
Molecular Weight571.14 g/mol
Exact Mass570.17
IUPAC Name3-[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
SMILESCC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C33H31ClN2O3S/c1-20-14-26-29(39-19-25-15-22-6-4-5-7-23(22)17-35-25)13-12-27-30(26)31(40-20)28(16-33(2,3)32(37)38)36(27)18-21-8-10-24(34)11-9-21/h4-13,15,17,20H,14,16,18-19H2,1-3H3,(H,37,38)
InChIKeyDQPPQABLZMJYBU-UHFFFAOYSA-N
XLogP8.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.14
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
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
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
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 (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
methyl 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]ethyl]phenyl]acetate
CID 67849884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1.
What is the InChIKey of 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?
The InChIKey is DQPPQABLZMJYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O3S/c1-20-14-26-29(39-19-25-15-22-6-4-5-7-23(22)17-35-25)13-12-27-30(26)31(40-20)28(16-33(2,3)32(37)38)36(27)18-21-8-10-24(34)11-9-21/h4-13,15,17,20H,14,16,18-19H2,1-3H3,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 571.14 g/mol, XLogP of 8.16, 8 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]-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 is sourced from PubChem (CID 14980547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).