2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide

C27H42N2O4 — CID 24785098

IUPAC2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide
SMILESCOc1ccc2cc(C(C)(C)C)c(=O)n(CC(=O)N(CCCCCO)CCC(C)(C)C)c2c1
InChIInChI=1S/C27H42N2O4/c1-26(2,3)13-15-28(14-9-8-10-16-30)24(31)19-29-23-18-21(33-7)12-11-20(23)17-22(25(29)32)27(4,5)6/h11-12,17-18,30H,8-10,13-16,19H2,1-7H3
InChIKeyKARNCMPSWQLBLK-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.74
Rot. Bonds10

About 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide

2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide (PubChem CID 24785098) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide
PubChem CID24785098
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide
SMILESCOc1ccc2cc(C(C)(C)C)c(=O)n(CC(=O)N(CCCCCO)CCC(C)(C)C)c2c1
InChIInChI=1S/C27H42N2O4/c1-26(2,3)13-15-28(14-9-8-10-16-30)24(31)19-29-23-18-21(33-7)12-11-20(23)17-22(25(29)32)27(4,5)6/h11-12,17-18,30H,8-10,13-16,19H2,1-7H3
InChIKeyKARNCMPSWQLBLK-UHFFFAOYSA-N
XLogP4.74
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide?
The IUPAC name of 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide (CID 24785098) is 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide.
What is the SMILES notation for 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide?
The canonical SMILES for 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide is COc1ccc2cc(C(C)(C)C)c(=O)n(CC(=O)N(CCCCCO)CCC(C)(C)C)c2c1.
What is the InChIKey of 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide?
The InChIKey is KARNCMPSWQLBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-26(2,3)13-15-28(14-9-8-10-16-30)24(31)19-29-23-18-21(33-7)12-11-20(23)17-22(25(29)32)27(4,5)6/h11-12,17-18,30H,8-10,13-16,19H2,1-7H3.
What are the key properties of 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide?
2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide has a molecular weight of 458.64 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(3,3-dimethylbutyl)-N-(5-hydroxypentyl)acetamide is sourced from PubChem (CID 24785098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).