3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone

C22H19N3O4 — CID 133343409

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone
SMILESCc1cc(Oc2cccc(C(=O)N3CCc4ccccc4C3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4/c1-15-11-21(23-13-20(15)25(27)28)29-19-8-4-7-17(12-19)22(26)24-10-9-16-5-2-3-6-18(16)14-24/h2-8,11-13H,9-10,14H2,1H3
InChIKeyGUIYBHJVAXNDIS-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.29
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone (PubChem CID 133343409) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone
PubChem CID133343409
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone
SMILESCc1cc(Oc2cccc(C(=O)N3CCc4ccccc4C3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4/c1-15-11-21(23-13-20(15)25(27)28)29-19-8-4-7-17(12-19)22(26)24-10-9-16-5-2-3-6-18(16)14-24/h2-8,11-13H,9-10,14H2,1H3
InChIKeyGUIYBHJVAXNDIS-UHFFFAOYSA-N
XLogP4.29
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.29
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

3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(3-pyridin-2-yloxyphenyl)methanone
CID 90596810
2-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107672545
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122516952
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270
2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 79175885
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,6-dimethylphenyl)pyridine-2-carboxamide
CID 109087857
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-phenoxy-4-pyridinyl)methanone
CID 56829222
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 46072642
N,N-dimethyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzenesulfonamide
CID 133329243
(4-cyclopropylidenepiperidin-1-yl)-(3-pyridin-2-yloxyphenyl)methanone
CID 121187049
(3-methoxyphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537037

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone (CID 133343409) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone is Cc1cc(Oc2cccc(C(=O)N3CCc4ccccc4C3)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone?
The InChIKey is GUIYBHJVAXNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-15-11-21(23-13-20(15)25(27)28)29-19-8-4-7-17(12-19)22(26)24-10-9-16-5-2-3-6-18(16)14-24/h2-8,11-13H,9-10,14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone has a molecular weight of 389.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone is sourced from PubChem (CID 133343409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).