N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide

C27H42N2O3 — CID 139646790

IUPACN-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide
SMILESCCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(C)cc2c1CCC(=O)N2C(C)=O
InChIInChI=1S/C27H42N2O3/c1-7-8-9-10-11-12-13-14-17-27(5,6)26(32)28-25-20(3)19(2)18-23-22(25)15-16-24(31)29(23)21(4)30/h18H,7-17H2,1-6H3,(H,28,32)
InChIKeyBTIQMFLGDZHODX-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.62
Rot. Bonds11

About N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide

N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide (PubChem CID 139646790) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide.

Molecular Properties

Compound NameN-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide
PubChem CID139646790
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC NameN-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide
SMILESCCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(C)cc2c1CCC(=O)N2C(C)=O
InChIInChI=1S/C27H42N2O3/c1-7-8-9-10-11-12-13-14-17-27(5,6)26(32)28-25-20(3)19(2)18-23-22(25)15-16-24(31)29(23)21(4)30/h18H,7-17H2,1-6H3,(H,28,32)
InChIKeyBTIQMFLGDZHODX-UHFFFAOYSA-N
XLogP6.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.62
H-Bond Donors ≤ 51
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 N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide?
The IUPAC name of N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide (CID 139646790) is N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide.
What is the SMILES notation for N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide?
The canonical SMILES for N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide is CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(C)cc2c1CCC(=O)N2C(C)=O.
What is the InChIKey of N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide?
The InChIKey is BTIQMFLGDZHODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-7-8-9-10-11-12-13-14-17-27(5,6)26(32)28-25-20(3)19(2)18-23-22(25)15-16-24(31)29(23)21(4)30/h18H,7-17H2,1-6H3,(H,28,32).
What are the key properties of N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide?
N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide has a molecular weight of 442.64 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-6,7-dimethyl-2-oxo-3,4-dihydroquinolin-5-yl)-2,2-dimethyldodecanamide is sourced from PubChem (CID 139646790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).