7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione

C16H19NO3 — CID 63107443

IUPAC7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(O)C3CCCC3)cc2C1=O
InChIInChI=1S/C16H19NO3/c1-17-14(18)9-11-6-7-12(8-13(11)16(17)20)15(19)10-4-2-3-5-10/h6-8,10,15,19H,2-5,9H2,1H3
InChIKeyAHKLAMSDXSMKPL-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.06
Rot. Bonds2

About 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione

7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63107443) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63107443
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(O)C3CCCC3)cc2C1=O
InChIInChI=1S/C16H19NO3/c1-17-14(18)9-11-6-7-12(8-13(11)16(17)20)15(19)10-4-2-3-5-10/h6-8,10,15,19H,2-5,9H2,1H3
InChIKeyAHKLAMSDXSMKPL-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.06
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-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 63107443) is 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione is CN1C(=O)Cc2ccc(C(O)C3CCCC3)cc2C1=O.
What is the InChIKey of 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is AHKLAMSDXSMKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17-14(18)9-11-6-7-12(8-13(11)16(17)20)15(19)10-4-2-3-5-10/h6-8,10,15,19H,2-5,9H2,1H3.
What are the key properties of 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63107443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).