1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid

C25H31N3O3 — CID 90220478

IUPAC1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESCN(C)c1nccn1CCCc1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1
InChIInChI=1S/C25H31N3O3/c1-27(2)24-26-13-15-28(24)14-5-6-19-7-8-21-17-22(10-9-20(21)16-19)31-18-25(23(29)30)11-3-4-12-25/h7-10,13,15-17H,3-6,11-12,14,18H2,1-2H3,(H,29,30)
InChIKeyOOXKLLGMEVFGJA-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.76
Rot. Bonds9

About 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid

1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 90220478) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
PubChem CID90220478
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESCN(C)c1nccn1CCCc1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1
InChIInChI=1S/C25H31N3O3/c1-27(2)24-26-13-15-28(24)14-5-6-19-7-8-21-17-22(10-9-20(21)16-19)31-18-25(23(29)30)11-3-4-12-25/h7-10,13,15-17H,3-6,11-12,14,18H2,1-2H3,(H,29,30)
InChIKeyOOXKLLGMEVFGJA-UHFFFAOYSA-N
XLogP4.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid (CID 90220478) is 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid is CN(C)c1nccn1CCCc1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1.
What is the InChIKey of 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is OOXKLLGMEVFGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-27(2)24-26-13-15-28(24)14-5-6-19-7-8-21-17-22(10-9-20(21)16-19)31-18-25(23(29)30)11-3-4-12-25/h7-10,13,15-17H,3-6,11-12,14,18H2,1-2H3,(H,29,30).
What are the key properties of 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90220478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).