5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline

C17H19N3O4 — CID 95271648

IUPAC5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](C3OCCO3)C2)c2ccncc12
InChIInChI=1S/C17H19N3O4/c21-20(22)16-4-3-15(13-5-6-18-10-14(13)16)19-7-1-2-12(11-19)17-23-8-9-24-17/h3-6,10,12,17H,1-2,7-9,11H2/t12-/m0/s1
InChIKeyLXZPICFTEJRVFI-LBPRGKRZSA-N
MW329.36 g/mol
LogP2.73
Rot. Bonds3

About 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline

5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline (PubChem CID 95271648) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline.

Molecular Properties

Compound Name5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
PubChem CID95271648
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](C3OCCO3)C2)c2ccncc12
InChIInChI=1S/C17H19N3O4/c21-20(22)16-4-3-15(13-5-6-18-10-14(13)16)19-7-1-2-12(11-19)17-23-8-9-24-17/h3-6,10,12,17H,1-2,7-9,11H2/t12-/m0/s1
InChIKeyLXZPICFTEJRVFI-LBPRGKRZSA-N
XLogP2.73
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.73
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

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
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
CID 42926429
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714310
4-[[1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 91661522
(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 100855954

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline?
The IUPAC name of 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline (CID 95271648) is 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline.
What is the SMILES notation for 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline?
The canonical SMILES for 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline is O=[N+]([O-])c1ccc(N2CCC[C@H](C3OCCO3)C2)c2ccncc12.
What is the InChIKey of 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline?
The InChIKey is LXZPICFTEJRVFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-20(22)16-4-3-15(13-5-6-18-10-14(13)16)19-7-1-2-12(11-19)17-23-8-9-24-17/h3-6,10,12,17H,1-2,7-9,11H2/t12-/m0/s1.
What are the key properties of 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline?
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline has a molecular weight of 329.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline is sourced from PubChem (CID 95271648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).