ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate

C31H38N4O4 — CID 169214939

IUPACethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2cc(CCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O
InChIInChI=1S/C31H38N4O4/c1-2-39-30(37)22-35-21-28(12-13-29(35)36)34-31(38)27-17-24(16-26(18-27)25-11-7-15-33-20-25)10-6-14-32-19-23-8-4-3-5-9-23/h7,11-13,15-18,20-21,23,32H,2-6,8-10,14,19,22H2,1H3,(H,34,38)
InChIKeyGCLNFDIXFGLRDO-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.83
Rot. Bonds12

About ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 169214939) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate
PubChem CID169214939
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nameethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2cc(CCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O
InChIInChI=1S/C31H38N4O4/c1-2-39-30(37)22-35-21-28(12-13-29(35)36)34-31(38)27-17-24(16-26(18-27)25-11-7-15-33-20-25)10-6-14-32-19-23-8-4-3-5-9-23/h7,11-13,15-18,20-21,23,32H,2-6,8-10,14,19,22H2,1H3,(H,34,38)
InChIKeyGCLNFDIXFGLRDO-UHFFFAOYSA-N
XLogP4.83
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[[(3S)-1-[5-(6-aminohexyl)-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214693
9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid
CID 169214453
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
1-(cyclopropylmethyl)-N-(6-methyl-3-pyridinyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97385255
N-[4-(cyclopentylmethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 56533831
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
ethyl 3-fluoro-5-pyridin-3-ylbenzoate
CID 46317693
2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid
CID 169213685
methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214788
ethyl 2-[5-[[2-methoxy-4-(4-propan-2-ylphenyl)benzoyl]amino]-2-oxo-1-pyridinyl]acetate;molecular hydrogen
CID 169213914
N-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate (CID 169214939) is ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(NC(=O)c2cc(CCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The InChIKey is GCLNFDIXFGLRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-2-39-30(37)22-35-21-28(12-13-29(35)36)34-31(38)27-17-24(16-26(18-27)25-11-7-15-33-20-25)10-6-14-32-19-23-8-4-3-5-9-23/h7,11-13,15-18,20-21,23,32H,2-6,8-10,14,19,22H2,1H3,(H,34,38).
What are the key properties of ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 530.67 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 169214939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).