1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine

C23H22N4O3 — CID 122457656

IUPAC1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2cc([N+](=O)[O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C23H22N4O3/c24-17-5-7-26(8-6-17)14-15-9-18-19(21(10-15)27(28)29)12-25-13-20(18)23-11-16-3-1-2-4-22(16)30-23/h1-4,9-13,17H,5-8,14,24H2
InChIKeyCKBIOWTZEGJMFU-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.48
Rot. Bonds4

About 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine

1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine (PubChem CID 122457656) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
PubChem CID122457656
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2cc([N+](=O)[O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C23H22N4O3/c24-17-5-7-26(8-6-17)14-15-9-18-19(21(10-15)27(28)29)12-25-13-20(18)23-11-16-3-1-2-4-22(16)30-23/h1-4,9-13,17H,5-8,14,24H2
InChIKeyCKBIOWTZEGJMFU-UHFFFAOYSA-N
XLogP4.48
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
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'}

Analyze 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine with MolForge

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Related Compounds

tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
CID 159987165
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
[4-(1-benzofuran-2-yl)cinnolin-6-yl]methanol;1-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]piperidin-4-amine;4-(1-benzofuran-2-yl)-6-[(4-methylpiperidin-1-yl)methyl]cinnoline;4-methylpiperidine
CID 162128496
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
CID 122495102
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
(3R,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878532
1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
CID 157344527
6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
CID 159289260
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
4-amino-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1-carboxamide
CID 122495279

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine (CID 122457656) is 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine is NC1CCN(Cc2cc([N+](=O)[O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine?
The InChIKey is CKBIOWTZEGJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-17-5-7-26(8-6-17)14-15-9-18-19(21(10-15)27(28)29)12-25-13-20(18)23-11-16-3-1-2-4-22(16)30-23/h1-4,9-13,17H,5-8,14,24H2.
What are the key properties of 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine?
1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine has a molecular weight of 402.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 122457656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).