2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H34N2O3 — CID 66631409

About 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66631409) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 66631409
• Molecular Formula: C25H34N2O3
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.26
• IUPAC Name: 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(CN(C)C)ccc2c(C2=CCCCC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H34N2O3/c1-16-14-20-19(13-12-18(26-20)15-27(5)6)22(17-10-8-7-9-11-17)21(16)23(24(28)29)30-25(2,3)4/h10,12-14,23H,7-9,11,15H2,1-6H3,(H,28,29)
• InChIKey: BLCOQBRRYQOCSQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66631409) is 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CN(C)C)ccc2c(C2=CCCCC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BLCOQBRRYQOCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-16-14-20-19(13-12-18(26-20)15-27(5)6)22(17-10-8-7-9-11-17)21(16)23(24(28)29)30-25(2,3)4/h10,12-14,23H,7-9,11,15H2,1-6H3,(H,28,29).

What are the key properties of 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 410.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66631409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).