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

C40H37N3O3S — CID 14980559

IUPAC2,2-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
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccc3)cn2)S1
InChIInChI=1S/C40H37N3O3S/c1-26-20-33-36(46-25-32-17-15-30(23-42-32)28-12-8-5-9-13-28)19-18-34-37(33)38(47-26)35(21-40(2,3)39(44)45)43(34)24-31-16-14-29(22-41-31)27-10-6-4-7-11-27/h4-19,22-23,26H,20-21,24-25H2,1-3H3,(H,44,45)
InChIKeyUKRIITYTIWNBRT-UHFFFAOYSA-N
MW639.82 g/mol
LogP9.08
Rot. Bonds10

About 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

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 (PubChem CID 14980559) has the molecular formula C40H37N3O3S and a molecular weight of 639.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID14980559
Molecular FormulaC40H37N3O3S
Molecular Weight639.82 g/mol
Exact Mass639.26
IUPAC Name2,2-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
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccc3)cn2)S1
InChIInChI=1S/C40H37N3O3S/c1-26-20-33-36(46-25-32-17-15-30(23-42-32)28-12-8-5-9-13-28)19-18-34-37(33)38(47-26)35(21-40(2,3)39(44)45)43(34)24-31-16-14-29(22-41-31)27-10-6-4-7-11-27/h4-19,22-23,26H,20-21,24-25H2,1-3H3,(H,44,45)
InChIKeyUKRIITYTIWNBRT-UHFFFAOYSA-N
XLogP9.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccc3)cn2)S1.
What is the InChIKey of 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?
The InChIKey is UKRIITYTIWNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O3S/c1-26-20-33-36(46-25-32-17-15-30(23-42-32)28-12-8-5-9-13-28)19-18-34-37(33)38(47-26)35(21-40(2,3)39(44)45)43(34)24-31-16-14-29(22-41-31)27-10-6-4-7-11-27/h4-19,22-23,26H,20-21,24-25H2,1-3H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 639.82 g/mol, XLogP of 9.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14980559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).