2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one

C26H26N4O7 — CID 159472652

IUPAC2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one
SMILESCc1ccc2c(=O)n([C@H](C)Cc3cc4c([N+](=O)[O-])c(C)ccc4c(=O)n3[C@H](C)CO)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O7/c1-14-5-7-20-19(23(14)29(34)35)9-10-27(25(20)32)16(3)11-18-12-22-21(26(33)28(18)17(4)13-31)8-6-15(2)24(22)30(36)37/h5-10,12,16-17,31H,11,13H2,1-4H3/t16-,17-/m1/s1
InChIKeyLVZMXAWMAVIKEB-IAGOWNOFSA-N
MW506.52 g/mol
LogP4.11
Rot. Bonds7

About 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one

2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one (PubChem CID 159472652) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one
PubChem CID159472652
Molecular FormulaC26H26N4O7
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one
SMILESCc1ccc2c(=O)n([C@H](C)Cc3cc4c([N+](=O)[O-])c(C)ccc4c(=O)n3[C@H](C)CO)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O7/c1-14-5-7-20-19(23(14)29(34)35)9-10-27(25(20)32)16(3)11-18-12-22-21(26(33)28(18)17(4)13-31)8-6-15(2)24(22)30(36)37/h5-10,12,16-17,31H,11,13H2,1-4H3/t16-,17-/m1/s1
InChIKeyLVZMXAWMAVIKEB-IAGOWNOFSA-N
XLogP4.11
TPSA150.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one?
The IUPAC name of 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one (CID 159472652) is 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one.
What is the SMILES notation for 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one?
The canonical SMILES for 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one is Cc1ccc2c(=O)n([C@H](C)Cc3cc4c([N+](=O)[O-])c(C)ccc4c(=O)n3[C@H](C)CO)ccc2c1[N+](=O)[O-].
What is the InChIKey of 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one?
The InChIKey is LVZMXAWMAVIKEB-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-14-5-7-20-19(23(14)29(34)35)9-10-27(25(20)32)16(3)11-18-12-22-21(26(33)28(18)17(4)13-31)8-6-15(2)24(22)30(36)37/h5-10,12,16-17,31H,11,13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one?
2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one has a molecular weight of 506.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-3-[(2R)-2-(6-methyl-5-nitro-1-oxoisoquinolin-2-yl)propyl]-5-nitroisoquinolin-1-one is sourced from PubChem (CID 159472652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).