ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate

C19H21N5O4 — CID 133346352

IUPACethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H21N5O4/c1-2-28-19(25)13-22-6-3-7-23(9-8-22)18-10-14(12-20)16-11-15(24(26)27)4-5-17(16)21-18/h4-5,10-11H,2-3,6-9,13H2,1H3
InChIKeyOVWOSPGQIRMAOR-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate

ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate (PubChem CID 133346352) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
PubChem CID133346352
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nameethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H21N5O4/c1-2-28-19(25)13-22-6-3-7-23(9-8-22)18-10-14(12-20)16-11-15(24(26)27)4-5-17(16)21-18/h4-5,10-11H,2-3,6-9,13H2,1H3
InChIKeyOVWOSPGQIRMAOR-UHFFFAOYSA-N
XLogP2.09
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346412
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133324778
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate (CID 133346352) is ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
The InChIKey is OVWOSPGQIRMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-2-28-19(25)13-22-6-3-7-23(9-8-22)18-10-14(12-20)16-11-15(24(26)27)4-5-17(16)21-18/h4-5,10-11H,2-3,6-9,13H2,1H3.
What are the key properties of ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate has a molecular weight of 383.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 133346352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).