8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline

C18H22N4O3 — CID 31618966

IUPAC8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(C[C@@H]3CCCO3)CC2)c2ccncc12
InChIInChI=1S/C18H22N4O3/c23-22(24)18-4-3-17(15-5-6-19-12-16(15)18)21-9-7-20(8-10-21)13-14-2-1-11-25-14/h3-6,12,14H,1-2,7-11,13H2/t14-/m0/s1
InChIKeyBPHWYPDFGZADGI-AWEZNQCLSA-N
MW342.40 g/mol
LogP2.44
Rot. Bonds4

About 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline

8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline (PubChem CID 31618966) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
PubChem CID31618966
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(C[C@@H]3CCCO3)CC2)c2ccncc12
InChIInChI=1S/C18H22N4O3/c23-22(24)18-4-3-17(15-5-6-19-12-16(15)18)21-9-7-20(8-10-21)13-14-2-1-11-25-14/h3-6,12,14H,1-2,7-11,13H2/t14-/m0/s1
InChIKeyBPHWYPDFGZADGI-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

5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
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
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
CID 133314972
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline?
The IUPAC name of 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline (CID 31618966) is 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline.
What is the SMILES notation for 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline?
The canonical SMILES for 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline is O=[N+]([O-])c1ccc(N2CCN(C[C@@H]3CCCO3)CC2)c2ccncc12.
What is the InChIKey of 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline?
The InChIKey is BPHWYPDFGZADGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-22(24)18-4-3-17(15-5-6-19-12-16(15)18)21-9-7-20(8-10-21)13-14-2-1-11-25-14/h3-6,12,14H,1-2,7-11,13H2/t14-/m0/s1.
What are the key properties of 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline?
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline 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 8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline is sourced from PubChem (CID 31618966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).