3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone

C22H26N3O3+ — CID 4871852

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESO=C(C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O3/c26-22(24-13-11-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-9-21(10-8-17)25(27)28/h1-2,4-5,7-10,20H,3,6,11-16H2/p+1
InChIKeyASGGCBLDECQSFA-UHFFFAOYSA-O
MW380.47 g/mol
LogP1.97
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 4871852) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID4871852
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESO=C(C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O3/c26-22(24-13-11-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-9-21(10-8-17)25(27)28/h1-2,4-5,7-10,20H,3,6,11-16H2/p+1
InChIKeyASGGCBLDECQSFA-UHFFFAOYSA-O
XLogP1.97
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7333412
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7344136
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
CID 1423174
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
CID 130450281
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 27659581
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 4871852) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone is O=C(C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is ASGGCBLDECQSFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3/c26-22(24-13-11-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-9-21(10-8-17)25(27)28/h1-2,4-5,7-10,20H,3,6,11-16H2/p+1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 380.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 4871852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).