ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide

C36H52N6O6 — CID 162073274

IUPACethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide
SMILESCC(C)C(=O)NCc1ccn(C)n1.CCC(=O)c1ccc(CNC(=O)C(C)C)cc1.CCOC(=O)c1ccc(CNC(=O)C(C)C)nc1
InChIInChI=1S/C14H19NO2.C13H18N2O3.C9H15N3O/c1-4-13(16)12-7-5-11(6-8-12)9-15-14(17)10(2)3;1-4-18-13(17)10-5-6-11(14-7-10)8-15-12(16)9(2)3;1-7(2)9(13)10-6-8-4-5-12(3)11-8/h5-8,10H,4,9H2,1-3H3,(H,15,17);5-7,9H,4,8H2,1-3H3,(H,15,16);4-5,7H,6H2,1-3H3,(H,10,13)
InChIKeyZBJIAKMLZQMXBZ-UHFFFAOYSA-N
MW664.85 g/mol
LogP4.77
Rot. Bonds13

About ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide

ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide (PubChem CID 162073274) has the molecular formula C36H52N6O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide.

Molecular Properties

Compound Nameethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide
PubChem CID162073274
Molecular FormulaC36H52N6O6
Molecular Weight664.85 g/mol
Exact Mass664.39
IUPAC Nameethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide
SMILESCC(C)C(=O)NCc1ccn(C)n1.CCC(=O)c1ccc(CNC(=O)C(C)C)cc1.CCOC(=O)c1ccc(CNC(=O)C(C)C)nc1
InChIInChI=1S/C14H19NO2.C13H18N2O3.C9H15N3O/c1-4-13(16)12-7-5-11(6-8-12)9-15-14(17)10(2)3;1-4-18-13(17)10-5-6-11(14-7-10)8-15-12(16)9(2)3;1-7(2)9(13)10-6-8-4-5-12(3)11-8/h5-8,10H,4,9H2,1-3H3,(H,15,17);5-7,9H,4,8H2,1-3H3,(H,15,16);4-5,7H,6H2,1-3H3,(H,10,13)
InChIKeyZBJIAKMLZQMXBZ-UHFFFAOYSA-N
XLogP4.77
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide with MolForge

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Related Compounds

(1-Amino-1-oxopropan-2-yl) 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 4882528
Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
ethyl 1-phenyl-3-(3-pyridinyl)-1H-pyrazole-4-carboxylate
CID 883633
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
4-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid ethyl ester
CID 3185082
methyl 6-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24790581
Ethyl 4-(pyrazolo[1,5-a]pyridine-2-carbonylamino)benzoate
CID 20868507
4-[[Oxo-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methyl]amino]benzoic acid methyl ester
CID 2140163
Tert-butyl 4-[1-(2,4-dimethylphenyl)-4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16024164
Methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
CID 44819881

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide?
The IUPAC name of ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide (CID 162073274) is ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide.
What is the SMILES notation for ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide?
The canonical SMILES for ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide is CC(C)C(=O)NCc1ccn(C)n1.CCC(=O)c1ccc(CNC(=O)C(C)C)cc1.CCOC(=O)c1ccc(CNC(=O)C(C)C)nc1.
What is the InChIKey of ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide?
The InChIKey is ZBJIAKMLZQMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C13H18N2O3.C9H15N3O/c1-4-13(16)12-7-5-11(6-8-12)9-15-14(17)10(2)3;1-4-18-13(17)10-5-6-11(14-7-10)8-15-12(16)9(2)3;1-7(2)9(13)10-6-8-4-5-12(3)11-8/h5-8,10H,4,9H2,1-3H3,(H,15,17);5-7,9H,4,8H2,1-3H3,(H,15,16);4-5,7H,6H2,1-3H3,(H,10,13).
What are the key properties of ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide?
ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide has a molecular weight of 664.85 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide is sourced from PubChem (CID 162073274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).