6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C31H35N3O5 — CID 54583478

IUPAC6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCC(C)(CN1Cc2ccccc2C1=O)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N
InChIInChI=1S/C31H35N3O5/c1-31(2,16-34-14-19-5-3-4-6-22(19)29(34)36)33-13-21(35)15-39-25-11-17(7-8-18(25)12-32)23-9-20-10-24(23)27-26(20)28(27)30(37)38/h3-8,11,20-21,23-24,26-28,33,35H,9-10,13-16H2,1-2H3,(H,37,38)/t20?,21-,23?,24?,26?,27?,28?/m1/s1
InChIKeyVHTQMIFQKOMXMR-DQODAYLHSA-N
MW529.64 g/mol
LogP3.39
Rot. Bonds10

About 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54583478) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
PubChem CID54583478
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCC(C)(CN1Cc2ccccc2C1=O)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N
InChIInChI=1S/C31H35N3O5/c1-31(2,16-34-14-19-5-3-4-6-22(19)29(34)36)33-13-21(35)15-39-25-11-17(7-8-18(25)12-32)23-9-20-10-24(23)27-26(20)28(27)30(37)38/h3-8,11,20-21,23-24,26-28,33,35H,9-10,13-16H2,1-2H3,(H,37,38)/t20?,21-,23?,24?,26?,27?,28?/m1/s1
InChIKeyVHTQMIFQKOMXMR-DQODAYLHSA-N
XLogP3.39
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid with MolForge

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Related Compounds

6-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54582453
6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54586367
4-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 18471126
4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 54369100

Frequently Asked Questions

What is the IUPAC name of 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The IUPAC name of 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54583478) is 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.
What is the SMILES notation for 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The canonical SMILES for 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is CC(C)(CN1Cc2ccccc2C1=O)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N.
What is the InChIKey of 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The InChIKey is VHTQMIFQKOMXMR-DQODAYLHSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-31(2,16-34-14-19-5-3-4-6-22(19)29(34)36)33-13-21(35)15-39-25-11-17(7-8-18(25)12-32)23-9-20-10-24(23)27-26(20)28(27)30(37)38/h3-8,11,20-21,23-24,26-28,33,35H,9-10,13-16H2,1-2H3,(H,37,38)/t20?,21-,23?,24?,26?,27?,28?/m1/s1.
What are the key properties of 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 529.64 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propan-2-yl]amino]propoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54583478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).