1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid

C27H35N3O3 — CID 67013863

About 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid

1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 67013863) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 67013863
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
• SMILES: CC(C)CNC(C)C(c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
• InChI: InChI=1S/C27H35N3O3/c1-19(2)16-29-20(3)25(30-13-12-28-18-30)23-7-6-22-15-24(9-8-21(22)14-23)33-17-27(26(31)32)10-4-5-11-27/h6-9,12-15,18-20,25,29H,4-5,10-11,16-17H2,1-3H3,(H,31,32)
• InChIKey: ONSLKPGMFYPPHV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid (CID 67013863) is 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid is CC(C)CNC(C)C(c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1.

What is the InChIKey of 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?

The InChIKey is ONSLKPGMFYPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(2)16-29-20(3)25(30-13-12-28-18-30)23-7-6-22-15-24(9-8-21(22)14-23)33-17-27(26(31)32)10-4-5-11-27/h6-9,12-15,18-20,25,29H,4-5,10-11,16-17H2,1-3H3,(H,31,32).

What are the key properties of 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?

1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 449.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67013863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).