7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H19N3O4 — CID 154774978

IUPAC7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccc(O)cc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-12(14-3-2-4-16(9-14)21(24)25)19-18(23)20-8-7-13-5-6-17(22)10-15(13)11-20/h2-6,9-10,12,22H,7-8,11H2,1H3,(H,19,23)
InChIKeyLSOWGZJCAFFWTG-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.13
Rot. Bonds3

About 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 154774978) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID154774978
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccc(O)cc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-12(14-3-2-4-16(9-14)21(24)25)19-18(23)20-8-7-13-5-6-17(22)10-15(13)11-20/h2-6,9-10,12,22H,7-8,11H2,1H3,(H,19,23)
InChIKeyLSOWGZJCAFFWTG-UHFFFAOYSA-N
XLogP3.13
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
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

N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
N-(2,2-diphenylethyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71940924
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95762740
(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86816795
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 154774978) is 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2ccc(O)cc2C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LSOWGZJCAFFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(14-3-2-4-16(9-14)21(24)25)19-18(23)20-8-7-13-5-6-17(22)10-15(13)11-20/h2-6,9-10,12,22H,7-8,11H2,1H3,(H,19,23).
What are the key properties of 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 154774978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).