N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine

C22H24N4O2 — CID 55827431

IUPACN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
SMILESCc1cccc(CN2CCC(Nc3ccc([N+](=O)[O-])c4cnccc34)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-16-3-2-4-17(13-16)15-25-11-8-18(9-12-25)24-21-5-6-22(26(27)28)20-14-23-10-7-19(20)21/h2-7,10,13-14,18,24H,8-9,11-12,15H2,1H3
InChIKeyRPFAXGGMNAORJU-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.53
Rot. Bonds5

About N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine

N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine (PubChem CID 55827431) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
PubChem CID55827431
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
SMILESCc1cccc(CN2CCC(Nc3ccc([N+](=O)[O-])c4cnccc34)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-16-3-2-4-17(13-16)15-25-11-8-18(9-12-25)24-21-5-6-22(26(27)28)20-14-23-10-7-19(20)21/h2-7,10,13-14,18,24H,8-9,11-12,15H2,1H3
InChIKeyRPFAXGGMNAORJU-UHFFFAOYSA-N
XLogP4.53
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.53
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'}

Analyze N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine (CID 55827431) is N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine is Cc1cccc(CN2CCC(Nc3ccc([N+](=O)[O-])c4cnccc34)CC2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine?
The InChIKey is RPFAXGGMNAORJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-3-2-4-17(13-16)15-25-11-8-18(9-12-25)24-21-5-6-22(26(27)28)20-14-23-10-7-19(20)21/h2-7,10,13-14,18,24H,8-9,11-12,15H2,1H3.
What are the key properties of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine?
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine has a molecular weight of 376.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 55827431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).