2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline

C18H21N3O3 — CID 133394734

IUPAC2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCOc1ccc2c(c1)CCN(c1cc(C)c([N+](=O)[O-])cn1)C2
InChIInChI=1S/C18H21N3O3/c1-3-8-24-16-5-4-15-12-20(7-6-14(15)10-16)18-9-13(2)17(11-19-18)21(22)23/h4-5,9-11H,3,6-8,12H2,1-2H3
InChIKeyCUQFSJBCGZZPGH-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.65
Rot. Bonds5

About 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline

2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133394734) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133394734
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCOc1ccc2c(c1)CCN(c1cc(C)c([N+](=O)[O-])cn1)C2
InChIInChI=1S/C18H21N3O3/c1-3-8-24-16-5-4-15-12-20(7-6-14(15)10-16)18-9-13(2)17(11-19-18)21(22)23/h4-5,9-11H,3,6-8,12H2,1-2H3
InChIKeyCUQFSJBCGZZPGH-UHFFFAOYSA-N
XLogP3.65
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propoxy-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 133394692
2-(6-chloropyrazin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline
CID 133394749
2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline
CID 133394769
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133343061
3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one
CID 133394722
3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole
CID 133394788
N-(6-methyl-2-pyridinyl)-6-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 127038978
5-chloro-6-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133394689
(3R)-N-ethyl-N-methyl-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 99791620
1-methyl-5-(4-methyl-5-nitro-2-pyridinyl)-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 133329629
2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133394633
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline (CID 133394734) is 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline is CCCOc1ccc2c(c1)CCN(c1cc(C)c([N+](=O)[O-])cn1)C2.
What is the InChIKey of 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is CUQFSJBCGZZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-8-24-16-5-4-15-12-20(7-6-14(15)10-16)18-9-13(2)17(11-19-18)21(22)23/h4-5,9-11H,3,6-8,12H2,1-2H3.
What are the key properties of 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-nitro-2-pyridinyl)-6-propoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).