(1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

C33H39N3O4S — CID 130215367

About (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 130215367) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
• PubChem CID: 130215367
• Molecular Formula: C33H39N3O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.27
• IUPAC Name: (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3C[C@@H]4CCC[C@@H](C3)C4C(=O)O)n2)c1
• InChI: InChI=1S/C33H39N3O4S/c1-21-9-12-29(40-19-26-11-10-23(16-22(26)2)31(37)35-13-4-3-5-14-35)27(15-21)28-20-41-33(34-28)36-17-24-7-6-8-25(18-36)30(24)32(38)39/h9-12,15-16,20,24-25,30H,3-8,13-14,17-19H2,1-2H3,(H,38,39)/t24-,25-/m0/s1
• InChIKey: BZBZEQUHOJQROY-DQEYMECFSA-N
• XLogP: 6.57
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The IUPAC name of (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 130215367) is (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.

What is the SMILES notation for (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The canonical SMILES for (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3C[C@@H]4CCC[C@@H](C3)C4C(=O)O)n2)c1.

What is the InChIKey of (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The InChIKey is BZBZEQUHOJQROY-DQEYMECFSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-21-9-12-29(40-19-26-11-10-23(16-22(26)2)31(37)35-13-4-3-5-14-35)27(15-21)28-20-41-33(34-28)36-17-24-7-6-8-25(18-36)30(24)32(38)39/h9-12,15-16,20,24-25,30H,3-8,13-14,17-19H2,1-2H3,(H,38,39)/t24-,25-/m0/s1.

What are the key properties of (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?

(1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 573.76 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 130215367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).