2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H25N3O4 — CID 95900655

IUPAC2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CN1CCC[C@H]1CCCO)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H25N3O4/c22-11-3-6-15-5-2-9-19(15)13-18(23)20-10-1-4-14-12-16(21(24)25)7-8-17(14)20/h7-8,12,15,22H,1-6,9-11,13H2/t15-/m0/s1
InChIKeyOCANEVADONFBCI-HNNXBMFYSA-N
MW347.42 g/mol
LogP2.11
Rot. Bonds6

About 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 95900655) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID95900655
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CN1CCC[C@H]1CCCO)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H25N3O4/c22-11-3-6-15-5-2-9-19(15)13-18(23)20-10-1-4-14-12-16(21(24)25)7-8-17(14)20/h7-8,12,15,22H,1-6,9-11,13H2/t15-/m0/s1
InChIKeyOCANEVADONFBCI-HNNXBMFYSA-N
XLogP2.11
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 78942384
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71986925
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 95900655) is 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CN1CCC[C@H]1CCCO)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is OCANEVADONFBCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-11-3-6-15-5-2-9-19(15)13-18(23)20-10-1-4-14-12-16(21(24)25)7-8-17(14)20/h7-8,12,15,22H,1-6,9-11,13H2/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 347.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 95900655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).