(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H39N3O5S — CID 130215199

IUPAC(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCC(C)(O)C3)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H39N3O5S/c1-20-5-10-28(41-17-25-9-6-22(14-21(25)2)30(37)35-12-4-11-33(3,40)19-35)26(13-20)27-18-42-32(34-27)36-15-23-7-8-24(16-36)29(23)31(38)39/h5-6,9-10,13-14,18,23-24,29,40H,4,7-8,11-12,15-17,19H2,1-3H3,(H,38,39)/t23-,24?,29?,33?/m0/s1
InChIKeyGWRVFHPFZRRQHO-DXUGOHCGSA-N
MW589.76 g/mol
LogP5.54
Rot. Bonds7

About (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130215199) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID130215199
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC Name(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCC(C)(O)C3)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H39N3O5S/c1-20-5-10-28(41-17-25-9-6-22(14-21(25)2)30(37)35-12-4-11-33(3,40)19-35)26(13-20)27-18-42-32(34-27)36-15-23-7-8-24(16-36)29(23)31(38)39/h5-6,9-10,13-14,18,23-24,29,40H,4,7-8,11-12,15-17,19H2,1-3H3,(H,38,39)/t23-,24?,29?,33?/m0/s1
InChIKeyGWRVFHPFZRRQHO-DXUGOHCGSA-N
XLogP5.54
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130215199) is (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCCC(C)(O)C3)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1.
What is the InChIKey of (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is GWRVFHPFZRRQHO-DXUGOHCGSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-20-5-10-28(41-17-25-9-6-22(14-21(25)2)30(37)35-12-4-11-33(3,40)19-35)26(13-20)27-18-42-32(34-27)36-15-23-7-8-24(16-36)29(23)31(38)39/h5-6,9-10,13-14,18,23-24,29,40H,4,7-8,11-12,15-17,19H2,1-3H3,(H,38,39)/t23-,24?,29?,33?/m0/s1.
What are the key properties of (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 589.76 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130215199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).