6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline

C15H21N3O2 — CID 139537484

IUPAC6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CCN(CCN1CCCC1)C2
InChIInChI=1S/C15H21N3O2/c19-18(20)15-4-3-14-12-17(8-5-13(14)11-15)10-9-16-6-1-2-7-16/h3-4,11H,1-2,5-10,12H2
InChIKeyAGDMPUGVWAZFSB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.05
Rot. Bonds4

About 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline

6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 139537484) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID139537484
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CCN(CCN1CCCC1)C2
InChIInChI=1S/C15H21N3O2/c19-18(20)15-4-3-14-12-17(8-5-13(14)11-15)10-9-16-6-1-2-7-16/h3-4,11H,1-2,5-10,12H2
InChIKeyAGDMPUGVWAZFSB-UHFFFAOYSA-N
XLogP2.05
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.05
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

2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
CID 175949801
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline (CID 139537484) is 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc2c(c1)CCN(CCN1CCCC1)C2.
What is the InChIKey of 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is AGDMPUGVWAZFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-18(20)15-4-3-14-12-17(8-5-13(14)11-15)10-9-16-6-1-2-7-16/h3-4,11H,1-2,5-10,12H2.
What are the key properties of 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline?
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 275.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139537484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).