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

C33H36N4O4S — CID 130215230

About (5R)-3-[4-[2-[[4-(3-cyanopiperidine-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-cyanopiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130215230) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is (5R)-3-[4-[2-[[4-(3-cyanopiperidine-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-cyanopiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 130215230
• Molecular Formula: C33H36N4O4S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: (5R)-3-[4-[2-[[4-(3-cyanopiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc(C(=O)N3CCCC(C#N)C3)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1
• InChI: InChI=1S/C33H36N4O4S/c1-20-5-10-29(41-18-26-9-6-23(13-21(26)2)31(38)36-11-3-4-22(14-34)15-36)27(12-20)28-19-42-33(35-28)37-16-24-7-8-25(17-37)30(24)32(39)40/h5-6,9-10,12-13,19,22,24-25,30H,3-4,7-8,11,15-18H2,1-2H3,(H,39,40)/t22?,24-,25?,30?/m0/s1
• InChIKey: QPQYRDOSKNXUBW-VTIRKGNBSA-N
• XLogP: 5.93
• TPSA: 106.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[2-[[4-(3-cyanopiperidine-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-cyanopiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130215230) is (5R)-3-[4-[2-[[4-(3-cyanopiperidine-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-cyanopiperidine-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-cyanopiperidine-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#N)C3)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1.

What is the InChIKey of (5R)-3-[4-[2-[[4-(3-cyanopiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is QPQYRDOSKNXUBW-VTIRKGNBSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-20-5-10-29(41-18-26-9-6-23(13-21(26)2)31(38)36-11-3-4-22(14-34)15-36)27(12-20)28-19-42-33(35-28)37-16-24-7-8-25(17-37)30(24)32(39)40/h5-6,9-10,12-13,19,22,24-25,30H,3-4,7-8,11,15-18H2,1-2H3,(H,39,40)/t22?,24-,25?,30?/m0/s1.

What are the key properties of (5R)-3-[4-[2-[[4-(3-cyanopiperidine-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-cyanopiperidine-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 584.74 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[4-[2-[[4-(3-cyanopiperidine-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 130215230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).