[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate

C17H19NO4 — CID 88850187

IUPAC[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate
SMILESO=COC1CCC(CN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H19NO4/c19-11-22-14-7-5-12(6-8-14)10-18-16(20)9-13-3-1-2-4-15(13)17(18)21/h1-4,11-12,14H,5-10H2
InChIKeyZHPOEDCIRPCKOP-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.94
Rot. Bonds4

About [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate

[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate (PubChem CID 88850187) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate.

Molecular Properties

Compound Name[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate
PubChem CID88850187
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate
SMILESO=COC1CCC(CN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H19NO4/c19-11-22-14-7-5-12(6-8-14)10-18-16(20)9-13-3-1-2-4-15(13)17(18)21/h1-4,11-12,14H,5-10H2
InChIKeyZHPOEDCIRPCKOP-UHFFFAOYSA-N
XLogP1.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate with MolForge

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Related Compounds

2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
CID 43123761
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
CID 62478350

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate?
The IUPAC name of [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate (CID 88850187) is [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate.
What is the SMILES notation for [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate?
The canonical SMILES for [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate is O=COC1CCC(CN2C(=O)Cc3ccccc3C2=O)CC1.
What is the InChIKey of [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate?
The InChIKey is ZHPOEDCIRPCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-11-22-14-7-5-12(6-8-14)10-18-16(20)9-13-3-1-2-4-15(13)17(18)21/h1-4,11-12,14H,5-10H2.
What are the key properties of [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate?
[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate has a molecular weight of 301.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate is sourced from PubChem (CID 88850187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).