(4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol

C16H20N4O4 — CID 166632882

IUPAC(4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCN1Cc2ccc(OCCCn3cnc([N+](=O)[O-])c3)cc2[C@@H](O)C1
InChIInChI=1S/C16H20N4O4/c1-18-8-12-3-4-13(7-14(12)15(21)9-18)24-6-2-5-19-10-16(17-11-19)20(22)23/h3-4,7,10-11,15,21H,2,5-6,8-9H2,1H3/t15-/m0/s1
InChIKeyXCDDBFDUNSHHLR-HNNXBMFYSA-N
MW332.36 g/mol
LogP1.74
Rot. Bonds6

About (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 166632882) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID166632882
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCN1Cc2ccc(OCCCn3cnc([N+](=O)[O-])c3)cc2[C@@H](O)C1
InChIInChI=1S/C16H20N4O4/c1-18-8-12-3-4-13(7-14(12)15(21)9-18)24-6-2-5-19-10-16(17-11-19)20(22)23/h3-4,7,10-11,15,21H,2,5-6,8-9H2,1H3/t15-/m0/s1
InChIKeyXCDDBFDUNSHHLR-HNNXBMFYSA-N
XLogP1.74
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol (CID 166632882) is (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol is CN1Cc2ccc(OCCCn3cnc([N+](=O)[O-])c3)cc2[C@@H](O)C1.
What is the InChIKey of (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is XCDDBFDUNSHHLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-18-8-12-3-4-13(7-14(12)15(21)9-18)24-6-2-5-19-10-16(17-11-19)20(22)23/h3-4,7,10-11,15,21H,2,5-6,8-9H2,1H3/t15-/m0/s1.
What are the key properties of (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 332.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-6-[3-(4-nitroimidazol-1-yl)propoxy]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 166632882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).