3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid

C37H44N2O3S — CID 67883377

IUPAC3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CCCC2CCCCC2)S1
InChIInChI=1S/C37H44N2O3S/c1-25-21-30-33(42-24-29-17-16-28(23-38-29)27-14-8-5-9-15-27)19-18-31-34(30)35(43-25)32(22-37(2,3)36(40)41)39(31)20-10-13-26-11-6-4-7-12-26/h5,8-9,14-19,23,25-26H,4,6-7,10-13,20-22,24H2,1-3H3,(H,40,41)
InChIKeyAVSZCSJFEHCULQ-UHFFFAOYSA-N
MW596.84 g/mol
LogP9.33
Rot. Bonds11

About 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid

3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid (PubChem CID 67883377) has the molecular formula C37H44N2O3S and a molecular weight of 596.84 g/mol. Its IUPAC name is 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid
PubChem CID67883377
Molecular FormulaC37H44N2O3S
Molecular Weight596.84 g/mol
Exact Mass596.31
IUPAC Name3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CCCC2CCCCC2)S1
InChIInChI=1S/C37H44N2O3S/c1-25-21-30-33(42-24-29-17-16-28(23-38-29)27-14-8-5-9-15-27)19-18-31-34(30)35(43-25)32(22-37(2,3)36(40)41)39(31)20-10-13-26-11-6-4-7-12-26/h5,8-9,14-19,23,25-26H,4,6-7,10-13,20-22,24H2,1-3H3,(H,40,41)
InChIKeyAVSZCSJFEHCULQ-UHFFFAOYSA-N
XLogP9.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

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
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
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-[(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
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
(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-[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
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
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
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-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid (CID 67883377) is 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CCCC2CCCCC2)S1.
What is the InChIKey of 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid?
The InChIKey is AVSZCSJFEHCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O3S/c1-25-21-30-33(42-24-29-17-16-28(23-38-29)27-14-8-5-9-15-27)19-18-31-34(30)35(43-25)32(22-37(2,3)36(40)41)39(31)20-10-13-26-11-6-4-7-12-26/h5,8-9,14-19,23,25-26H,4,6-7,10-13,20-22,24H2,1-3H3,(H,40,41).
What are the key properties of 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid?
3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid has a molecular weight of 596.84 g/mol, XLogP of 9.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyclohexylpropyl)-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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67883377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).