2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline

C16H23N3O2 — CID 75438062

IUPAC2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCCC1CCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H23N3O2/c1-17-8-2-3-15(17)7-10-18-9-6-13-4-5-16(19(20)21)11-14(13)12-18/h4-5,11,15H,2-3,6-10,12H2,1H3
InChIKeyZFZBXNQNNIWXHJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline

2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 75438062) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID75438062
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCCC1CCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H23N3O2/c1-17-8-2-3-15(17)7-10-18-9-6-13-4-5-16(19(20)21)11-14(13)12-18/h4-5,11,15H,2-3,6-10,12H2,1H3
InChIKeyZFZBXNQNNIWXHJ-UHFFFAOYSA-N
XLogP2.44
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.44
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

6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 147852794
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
CID 59144083
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 68687781
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile
CID 75439311
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
CID 175949801
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline (CID 75438062) is 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline is CN1CCCC1CCN1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZFZBXNQNNIWXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-8-2-3-15(17)7-10-18-9-6-13-4-5-16(19(20)21)11-14(13)12-18/h4-5,11,15H,2-3,6-10,12H2,1H3.
What are the key properties of 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline?
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 289.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 75438062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).