2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid

C26H42N2O3 — CID 22247343

IUPAC2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid
SMILESCCCCCCCCN1CCCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIInChI=1S/C26H42N2O3/c1-7-8-9-10-11-12-15-28-16-13-14-20-18(2)21(17-22(29)30)19(3)23(24(20)28)27-25(31)26(4,5)6/h7-17H2,1-6H3,(H,27,31)(H,29,30)
InChIKeyJYTYDPDPAWFWOU-UHFFFAOYSA-N
MW430.63 g/mol
LogP6.03
Rot. Bonds10

About 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid

2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid (PubChem CID 22247343) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid
PubChem CID22247343
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid
SMILESCCCCCCCCN1CCCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIInChI=1S/C26H42N2O3/c1-7-8-9-10-11-12-15-28-16-13-14-20-18(2)21(17-22(29)30)19(3)23(24(20)28)27-25(31)26(4,5)6/h7-17H2,1-6H3,(H,27,31)(H,29,30)
InChIKeyJYTYDPDPAWFWOU-UHFFFAOYSA-N
XLogP6.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid (CID 22247343) is 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid is CCCCCCCCN1CCCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.
What is the InChIKey of 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
The InChIKey is JYTYDPDPAWFWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-7-8-9-10-11-12-15-28-16-13-14-20-18(2)21(17-22(29)30)19(3)23(24(20)28)27-25(31)26(4,5)6/h7-17H2,1-6H3,(H,27,31)(H,29,30).
What are the key properties of 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid?
2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid has a molecular weight of 430.63 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid is sourced from PubChem (CID 22247343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).