1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid

C27H35N3O3 — CID 151011648

About 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid

1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 151011648) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 151011648
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: CC(C)N(C)C(C)C(c1ccc2cc(C(O)C3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
• InChI: InChI=1S/C27H35N3O3/c1-18(2)29(4)19(3)24(30-14-13-28-17-30)22-9-7-21-16-23(10-8-20(21)15-22)25(31)27(26(32)33)11-5-6-12-27/h7-10,13-19,24-25,31H,5-6,11-12H2,1-4H3,(H,32,33)
• InChIKey: LWFORRQBFFKFRN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 78.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 151011648) is 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid is CC(C)N(C)C(C)C(c1ccc2cc(C(O)C3(C(=O)O)CCCC3)ccc2c1)n1ccnc1.

What is the InChIKey of 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is LWFORRQBFFKFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)29(4)19(3)24(30-14-13-28-17-30)22-9-7-21-16-23(10-8-20(21)15-22)25(31)27(26(32)33)11-5-6-12-27/h7-10,13-19,24-25,31H,5-6,11-12H2,1-4H3,(H,32,33).

What are the key properties of 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid?

1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 449.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 151011648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).