4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol

C18H23N3O3 — CID 75450402

IUPAC4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
SMILESCC(C)(C)C1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1O
InChIInChI=1S/C18H23N3O3/c1-18(2,3)14-7-9-20(11-17(14)22)15-4-5-16(21(23)24)13-10-19-8-6-12(13)15/h4-6,8,10,14,17,22H,7,9,11H2,1-3H3
InChIKeyANVDDMBRGZIHKD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.38
Rot. Bonds2

About 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol

4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol (PubChem CID 75450402) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol.

Molecular Properties

Compound Name4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
PubChem CID75450402
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
SMILESCC(C)(C)C1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1O
InChIInChI=1S/C18H23N3O3/c1-18(2,3)14-7-9-20(11-17(14)22)15-4-5-16(21(23)24)13-10-19-8-6-12(13)15/h4-6,8,10,14,17,22H,7,9,11H2,1-3H3
InChIKeyANVDDMBRGZIHKD-UHFFFAOYSA-N
XLogP3.38
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.38
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

4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
CID 133431478
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
CID 133446286
1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
CID 42926429
2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide
CID 133287364
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol?
The IUPAC name of 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol (CID 75450402) is 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol.
What is the SMILES notation for 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol?
The canonical SMILES for 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol is CC(C)(C)C1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1O.
What is the InChIKey of 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol?
The InChIKey is ANVDDMBRGZIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)14-7-9-20(11-17(14)22)15-4-5-16(21(23)24)13-10-19-8-6-12(13)15/h4-6,8,10,14,17,22H,7,9,11H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol?
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol has a molecular weight of 329.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol is sourced from PubChem (CID 75450402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).