4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine

C18H22N4O3 — CID 99714310

IUPAC4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2CN2CCOCC2)c2ccncc12
InChIInChI=1S/C18H22N4O3/c23-22(24)18-4-3-17(15-5-6-19-12-16(15)18)21-7-1-2-14(21)13-20-8-10-25-11-9-20/h3-6,12,14H,1-2,7-11,13H2/t14-/m0/s1
InChIKeyIJDGYSXALGIZHX-AWEZNQCLSA-N
MW342.40 g/mol
LogP2.44
Rot. Bonds4

About 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine

4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine (PubChem CID 99714310) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
PubChem CID99714310
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2CN2CCOCC2)c2ccncc12
InChIInChI=1S/C18H22N4O3/c23-22(24)18-4-3-17(15-5-6-19-12-16(15)18)21-7-1-2-14(21)13-20-8-10-25-11-9-20/h3-6,12,14H,1-2,7-11,13H2/t14-/m0/s1
InChIKeyIJDGYSXALGIZHX-AWEZNQCLSA-N
XLogP2.44
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[[1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 91661522
4-[[(2R)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]morpholine
CID 99714262
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine
CID 86801732
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
CID 25410129
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine (CID 99714310) is 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine is O=[N+]([O-])c1ccc(N2CCC[C@H]2CN2CCOCC2)c2ccncc12.
What is the InChIKey of 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine?
The InChIKey is IJDGYSXALGIZHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-22(24)18-4-3-17(15-5-6-19-12-16(15)18)21-7-1-2-14(21)13-20-8-10-25-11-9-20/h3-6,12,14H,1-2,7-11,13H2/t14-/m0/s1.
What are the key properties of 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine?
4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine has a molecular weight of 342.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine is sourced from PubChem (CID 99714310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).