1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone

C24H28N4O3 — CID 41435100

IUPAC1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N4O3/c29-23(24-12-16-9-17(13-24)11-18(10-16)14-24)27-7-5-26(6-8-27)21-1-2-22(28(30)31)20-15-25-4-3-19(20)21/h1-4,15-18H,5-14H2
InChIKeyIOSXFHVOJODPQI-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.01
Rot. Bonds3

About 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone

1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone (PubChem CID 41435100) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
PubChem CID41435100
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N4O3/c29-23(24-12-16-9-17(13-24)11-18(10-16)14-24)27-7-5-26(6-8-27)21-1-2-22(28(30)31)20-15-25-4-3-19(20)21/h1-4,15-18H,5-14H2
InChIKeyIOSXFHVOJODPQI-UHFFFAOYSA-N
XLogP4.01
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
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

1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
1-adamantyl-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]methanone
CID 55484705
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007539
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone (CID 41435100) is 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone is O=C(N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
The InChIKey is IOSXFHVOJODPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-23(24-12-16-9-17(13-24)11-18(10-16)14-24)27-7-5-26(6-8-27)21-1-2-22(28(30)31)20-15-25-4-3-19(20)21/h1-4,15-18H,5-14H2.
What are the key properties of 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone has a molecular weight of 420.51 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41435100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).