7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione

C16H21NO3 — CID 63104651

IUPAC7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCCCC(C)C(O)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H21NO3/c1-4-5-10(2)15(19)12-7-6-11-9-14(18)17(3)16(20)13(11)8-12/h6-8,10,15,19H,4-5,9H2,1-3H3
InChIKeyKHLYRBKSQVQPDP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds4

About 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione

7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63104651) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63104651
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCCCC(C)C(O)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H21NO3/c1-4-5-10(2)15(19)12-7-6-11-9-14(18)17(3)16(20)13(11)8-12/h6-8,10,15,19H,4-5,9H2,1-3H3
InChIKeyKHLYRBKSQVQPDP-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
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 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione (CID 63104651) is 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione is CCCC(C)C(O)c1ccc2c(c1)C(=O)N(C)C(=O)C2.
What is the InChIKey of 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is KHLYRBKSQVQPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-10(2)15(19)12-7-6-11-9-14(18)17(3)16(20)13(11)8-12/h6-8,10,15,19H,4-5,9H2,1-3H3.
What are the key properties of 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 275.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63104651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).