5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline

C22H23N3O2 — CID 157122362

IUPAC5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
SMILESO=[N+]([O-])c1cccc(CN2CCC(Cc3cccc4cnccc34)CC2)c1
InChIInChI=1S/C22H23N3O2/c26-25(27)21-6-1-3-18(14-21)16-24-11-8-17(9-12-24)13-19-4-2-5-20-15-23-10-7-22(19)20/h1-7,10,14-15,17H,8-9,11-13,16H2
InChIKeyAICVCWCAKLVDBI-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.60
Rot. Bonds5

About 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline

5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline (PubChem CID 157122362) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
PubChem CID157122362
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
SMILESO=[N+]([O-])c1cccc(CN2CCC(Cc3cccc4cnccc34)CC2)c1
InChIInChI=1S/C22H23N3O2/c26-25(27)21-6-1-3-18(14-21)16-24-11-8-17(9-12-24)13-19-4-2-5-20-15-23-10-7-22(19)20/h1-7,10,14-15,17H,8-9,11-13,16H2
InChIKeyAICVCWCAKLVDBI-UHFFFAOYSA-N
XLogP4.60
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
CID 159974796
3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline
CID 159221807
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 153051649
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline?
The IUPAC name of 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline (CID 157122362) is 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline.
What is the SMILES notation for 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline?
The canonical SMILES for 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline is O=[N+]([O-])c1cccc(CN2CCC(Cc3cccc4cnccc34)CC2)c1.
What is the InChIKey of 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline?
The InChIKey is AICVCWCAKLVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-25(27)21-6-1-3-18(14-21)16-24-11-8-17(9-12-24)13-19-4-2-5-20-15-23-10-7-22(19)20/h1-7,10,14-15,17H,8-9,11-13,16H2.
What are the key properties of 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline?
5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline has a molecular weight of 361.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline is sourced from PubChem (CID 157122362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).