2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline

C15H21N3O2 — CID 175949801

IUPAC2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCC(N2CCc3cc([N+](=O)[O-])ccc3C2)CC1
InChIInChI=1S/C15H21N3O2/c1-16-7-5-14(6-8-16)17-9-4-12-10-15(18(19)20)3-2-13(12)11-17/h2-3,10,14H,4-9,11H2,1H3
InChIKeyDERLTSHGBVIDRO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.05
Rot. Bonds2

About 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline

2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 175949801) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID175949801
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
SMILESCN1CCC(N2CCc3cc([N+](=O)[O-])ccc3C2)CC1
InChIInChI=1S/C15H21N3O2/c1-16-7-5-14(6-8-16)17-9-4-12-10-15(18(19)20)3-2-13(12)11-17/h2-3,10,14H,4-9,11H2,1H3
InChIKeyDERLTSHGBVIDRO-UHFFFAOYSA-N
XLogP2.05
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 164880624
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
CID 176837849
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
CID 54086250
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline (CID 175949801) is 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline is CN1CCC(N2CCc3cc([N+](=O)[O-])ccc3C2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is DERLTSHGBVIDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-16-7-5-14(6-8-16)17-9-4-12-10-15(18(19)20)3-2-13(12)11-17/h2-3,10,14H,4-9,11H2,1H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline?
2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 275.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175949801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).