morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride

C14H21Cl2N5O4 — CID 119890658

IUPACmorpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CNCCO1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H19N5O4.2ClH/c20-14(12-8-15-4-6-23-12)18-5-3-10(9-18)17-13-2-1-11(7-16-13)19(21)22;;/h1-2,7,10,12,15H,3-6,8-9H2,(H,16,17);2*1H
InChIKeyKTRUOXONRAMZQM-UHFFFAOYSA-N
MW394.26 g/mol
LogP0.83
Rot. Bonds4

About morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride

morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119890658) has the molecular formula C14H21Cl2N5O4 and a molecular weight of 394.26 g/mol. Its IUPAC name is morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Namemorpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119890658
Molecular FormulaC14H21Cl2N5O4
Molecular Weight394.26 g/mol
Exact Mass393.10
IUPAC Namemorpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CNCCO1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H19N5O4.2ClH/c20-14(12-8-15-4-6-23-12)18-5-3-10(9-18)17-13-2-1-11(7-16-13)19(21)22;;/h1-2,7,10,12,15H,3-6,8-9H2,(H,16,17);2*1H
InChIKeyKTRUOXONRAMZQM-UHFFFAOYSA-N
XLogP0.83
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119890597
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 120800868
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890619
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890627
N-(5-methyl-2-pyridinyl)-1-(morpholine-2-carbonyl)piperidine-4-carboxamide;dihydrochloride
CID 119855179
2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119890640
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670408
N-(2-fluorophenyl)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxamide
CID 67293608
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 120670409
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 95772893

Frequently Asked Questions

What is the IUPAC name of morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride (CID 119890658) is morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1CNCCO1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is KTRUOXONRAMZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4.2ClH/c20-14(12-8-15-4-6-23-12)18-5-3-10(9-18)17-13-2-1-11(7-16-13)19(21)22;;/h1-2,7,10,12,15H,3-6,8-9H2,(H,16,17);2*1H.
What are the key properties of morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride?
morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 394.26 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119890658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).