ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

C20H24N4O4 — CID 133359464

IUPACethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)nc1
InChIInChI=1S/C20H24N4O4/c1-3-28-20(25)16-5-8-19(21-14-16)23-10-4-9-22(11-12-23)17-6-7-18(24(26)27)15(2)13-17/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyAXMTWQDKLXAMMJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.19
Rot. Bonds5

About ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 133359464) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID133359464
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)nc1
InChIInChI=1S/C20H24N4O4/c1-3-28-20(25)16-5-8-19(21-14-16)23-10-4-9-22(11-12-23)17-6-7-18(24(26)27)15(2)13-17/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyAXMTWQDKLXAMMJ-UHFFFAOYSA-N
XLogP3.19
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360400
ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359463
ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 133359464) is ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is AXMTWQDKLXAMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-28-20(25)16-5-8-19(21-14-16)23-10-4-9-22(11-12-23)17-6-7-18(24(26)27)15(2)13-17/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133359464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).