benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate

C22H21NO5 — CID 67308641

IUPACbenzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21NO5/c1-27-21(25)14-18(24)13-20-19-10-6-5-9-17(19)11-12-23(20)22(26)28-15-16-7-3-2-4-8-16/h2-12,20H,13-15H2,1H3
InChIKeyYRJJISNJCJCEGW-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.87
Rot. Bonds6

About benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate

benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate (PubChem CID 67308641) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
PubChem CID67308641
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namebenzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21NO5/c1-27-21(25)14-18(24)13-20-19-10-6-5-9-17(19)11-12-23(20)22(26)28-15-16-7-3-2-4-8-16/h2-12,20H,13-15H2,1H3
InChIKeyYRJJISNJCJCEGW-UHFFFAOYSA-N
XLogP3.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate (CID 67308641) is benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate is COC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is YRJJISNJCJCEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-27-21(25)14-18(24)13-20-19-10-6-5-9-17(19)11-12-23(20)22(26)28-15-16-7-3-2-4-8-16/h2-12,20H,13-15H2,1H3.
What are the key properties of benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67308641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).