N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine

C17H22N4O2 — CID 133288140

IUPACN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
SMILESCN1CCC(CN(C)c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C17H22N4O2/c1-19-9-6-13(7-10-19)12-20(2)16-3-4-17(21(22)23)15-11-18-8-5-14(15)16/h3-5,8,11,13H,6-7,9-10,12H2,1-2H3
InChIKeyPUUBTTRILOYEPH-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.92
Rot. Bonds4

About N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine (PubChem CID 133288140) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
PubChem CID133288140
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
SMILESCN1CCC(CN(C)c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C17H22N4O2/c1-19-9-6-13(7-10-19)12-20(2)16-3-4-17(21(22)23)15-11-18-8-5-14(15)16/h3-5,8,11,13H,6-7,9-10,12H2,1-2H3
InChIKeyPUUBTTRILOYEPH-UHFFFAOYSA-N
XLogP2.92
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.92
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

N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
5-N-(cyclopentylmethyl)-5-N-methylisoquinoline-5,8-diamine
CID 63631040
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine (CID 133288140) is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine is CN1CCC(CN(C)c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is PUUBTTRILOYEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-19-9-6-13(7-10-19)12-20(2)16-3-4-17(21(22)23)15-11-18-8-5-14(15)16/h3-5,8,11,13H,6-7,9-10,12H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine?
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 314.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133288140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).