6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C31H40ClNO4 — CID 54584449

IUPAC6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1Cl
InChIInChI=1S/C31H40ClNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20?,21-,24?,25?,27?,28?,29?/m1/s1
InChIKeyIHBGWLNDGOELCK-CFZMFYMSSA-N
MW526.12 g/mol
LogP5.77
Rot. Bonds11

About 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54584449) has the molecular formula C31H40ClNO4 and a molecular weight of 526.12 g/mol. Its IUPAC name is 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
PubChem CID54584449
Molecular FormulaC31H40ClNO4
Molecular Weight526.12 g/mol
Exact Mass525.26
IUPAC Name6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1Cl
InChIInChI=1S/C31H40ClNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20?,21-,24?,25?,27?,28?,29?/m1/s1
InChIKeyIHBGWLNDGOELCK-CFZMFYMSSA-N
XLogP5.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 44610739
6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54585407
6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54586368
6-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54583479
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 127044500
ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
CID 58572361
3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
CID 58572528
2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 59016713
4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 59016773
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 59016821
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 59016829
4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074541

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The IUPAC name of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54584449) is 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The canonical SMILES for 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1Cl.
What is the InChIKey of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The InChIKey is IHBGWLNDGOELCK-CFZMFYMSSA-N. The full InChI is InChI=1S/C31H40ClNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20?,21-,24?,25?,27?,28?,29?/m1/s1.
What are the key properties of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 526.12 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54584449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).