2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione

C17H21NO3 — CID 62526206

IUPAC2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione
SMILESCC1CCC(CO)(N2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H21NO3/c1-12-6-8-17(11-19,9-7-12)18-15(20)10-13-4-2-3-5-14(13)16(18)21/h2-5,12,19H,6-11H2,1H3
InChIKeyZQHNVPXVXPPXKP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.15
Rot. Bonds2

About 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione

2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione (PubChem CID 62526206) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione
PubChem CID62526206
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione
SMILESCC1CCC(CO)(N2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H21NO3/c1-12-6-8-17(11-19,9-7-12)18-15(20)10-13-4-2-3-5-14(13)16(18)21/h2-5,12,19H,6-11H2,1H3
InChIKeyZQHNVPXVXPPXKP-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione (CID 62526206) is 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione is CC1CCC(CO)(N2C(=O)Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione?
The InChIKey is ZQHNVPXVXPPXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-6-8-17(11-19,9-7-12)18-15(20)10-13-4-2-3-5-14(13)16(18)21/h2-5,12,19H,6-11H2,1H3.
What are the key properties of 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione?
2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione has a molecular weight of 287.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62526206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).