(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H17N3O4 — CID 133270448

IUPAC(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)c1ccc(N2Cc3ccccc3C[C@@H]2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c1-11(22)12-6-7-15(16(8-12)21(24)25)20-10-14-5-3-2-4-13(14)9-17(20)18(19)23/h2-8,17H,9-10H2,1H3,(H2,19,23)/t17-/m1/s1
InChIKeyBJPJWPDIIPSXMK-QGZVFWFLSA-N
MW339.35 g/mol
LogP2.21
Rot. Bonds4

About (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 133270448) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID133270448
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)c1ccc(N2Cc3ccccc3C[C@@H]2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c1-11(22)12-6-7-15(16(8-12)21(24)25)20-10-14-5-3-2-4-13(14)9-17(20)18(19)23/h2-8,17H,9-10H2,1H3,(H2,19,23)/t17-/m1/s1
InChIKeyBJPJWPDIIPSXMK-QGZVFWFLSA-N
XLogP2.21
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10925945
(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270513
2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
CID 9113288

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 133270448) is (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)c1ccc(N2Cc3ccccc3C[C@@H]2C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BJPJWPDIIPSXMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11(22)12-6-7-15(16(8-12)21(24)25)20-10-14-5-3-2-4-13(14)9-17(20)18(19)23/h2-8,17H,9-10H2,1H3,(H2,19,23)/t17-/m1/s1.
What are the key properties of (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 133270448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).