methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate

C21H34N2O4 — CID 67519893

IUPACmethyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCCCCn1c(C)c(C)cc(C(=O)NC(C(=O)OC)C(C)C)c1=O
InChIInChI=1S/C21H34N2O4/c1-7-8-9-10-11-12-23-16(5)15(4)13-17(20(23)25)19(24)22-18(14(2)3)21(26)27-6/h13-14,18H,7-12H2,1-6H3,(H,22,24)
InChIKeyHOIPEUFSRWQPML-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.36
Rot. Bonds10

About methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate

methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 67519893) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
PubChem CID67519893
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Namemethyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCCCCn1c(C)c(C)cc(C(=O)NC(C(=O)OC)C(C)C)c1=O
InChIInChI=1S/C21H34N2O4/c1-7-8-9-10-11-12-23-16(5)15(4)13-17(20(23)25)19(24)22-18(14(2)3)21(26)27-6/h13-14,18H,7-12H2,1-6H3,(H,22,24)
InChIKeyHOIPEUFSRWQPML-UHFFFAOYSA-N
XLogP3.36
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

Methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 11697361
(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 67520157
(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4-fluoro-3-methylbutanoic acid
CID 68167501
(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 69475754
Tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate
CID 16672914
Methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
CID 59718794
Methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 59718803
Methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
CID 59718823
2-[2-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium
CID 59718837
2-(Dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 59718871
1-Cyclohexylmethyl-2-oxo-1,2,5,6,7,8,9,10-octahydro-cycloocta[b]pyridine-3-carboxylic acid (2-oxo-tetrahydrofuran-3-yl)-amide
CID 59718878
Methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67519659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate (CID 67519893) is methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate is CCCCCCCn1c(C)c(C)cc(C(=O)NC(C(=O)OC)C(C)C)c1=O.
What is the InChIKey of methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is HOIPEUFSRWQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-7-8-9-10-11-12-23-16(5)15(4)13-17(20(23)25)19(24)22-18(14(2)3)21(26)27-6/h13-14,18H,7-12H2,1-6H3,(H,22,24).
What are the key properties of methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 378.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 67519893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).