ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate

C22H22N4O7 — CID 108731975

IUPACethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C22H22N4O7/c1-2-33-22(30)14-10-11-23-17(13-14)24-18(27)9-4-3-5-12-25-20(28)15-7-6-8-16(26(31)32)19(15)21(25)29/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,23,24,27)
InChIKeyWTTCFWSULVXYOP-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.96
Rot. Bonds10

About ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate

ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate (PubChem CID 108731975) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
PubChem CID108731975
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Nameethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C22H22N4O7/c1-2-33-22(30)14-10-11-23-17(13-14)24-18(27)9-4-3-5-12-25-20(28)15-7-6-8-16(26(31)32)19(15)21(25)29/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,23,24,27)
InChIKeyWTTCFWSULVXYOP-UHFFFAOYSA-N
XLogP2.96
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
CID 108731973
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19184667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate (CID 108731975) is ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate?
The InChIKey is WTTCFWSULVXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-2-33-22(30)14-10-11-23-17(13-14)24-18(27)9-4-3-5-12-25-20(28)15-7-6-8-16(26(31)32)19(15)21(25)29/h6-8,10-11,13H,2-5,9,12H2,1H3,(H,23,24,27).
What are the key properties of ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate?
ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate is sourced from PubChem (CID 108731975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).