2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone

C20H24N4O4 — CID 47048115

IUPAC2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
SMILESO=C(COC1CCCC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C20H24N4O4/c25-20(14-28-15-3-1-2-4-15)23-11-9-22(10-12-23)18-5-6-19(24(26)27)17-13-21-8-7-16(17)18/h5-8,13,15H,1-4,9-12,14H2
InChIKeyGHFQGNCKQQHINI-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.75
Rot. Bonds5

About 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone

2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone (PubChem CID 47048115) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
PubChem CID47048115
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
SMILESO=C(COC1CCCC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C20H24N4O4/c25-20(14-28-15-3-1-2-4-15)23-11-9-22(10-12-23)18-5-6-19(24(26)27)17-13-21-8-7-16(17)18/h5-8,13,15H,1-4,9-12,14H2
InChIKeyGHFQGNCKQQHINI-UHFFFAOYSA-N
XLogP2.75
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.75
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

1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
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-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100
N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 43044619
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 43044632
2-cyclohexyloxy-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 71889674
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone (CID 47048115) is 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone is O=C(COC1CCCC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
The InChIKey is GHFQGNCKQQHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-20(14-28-15-3-1-2-4-15)23-11-9-22(10-12-23)18-5-6-19(24(26)27)17-13-21-8-7-16(17)18/h5-8,13,15H,1-4,9-12,14H2.
What are the key properties of 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone has a molecular weight of 384.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 47048115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).