methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate

C23H31NO5 — CID 16759882

IUPACmethyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccccc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H31NO5/c1-5-6-7-8-9-13-18-15-17-12-10-11-14-19(17)21(24(18)23(27)29-4)20(16(2)25)22(26)28-3/h10-12,14-15,20-21H,5-9,13H2,1-4H3
InChIKeyQLPJTBHZONWWNO-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.89
Rot. Bonds9

About methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate

methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 16759882) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
PubChem CID16759882
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Namemethyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccccc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H31NO5/c1-5-6-7-8-9-13-18-15-17-12-10-11-14-19(17)21(24(18)23(27)29-4)20(16(2)25)22(26)28-3/h10-12,14-15,20-21H,5-9,13H2,1-4H3
InChIKeyQLPJTBHZONWWNO-UHFFFAOYSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate (CID 16759882) is methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate is CCCCCCCC1=Cc2ccccc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC.
What is the InChIKey of methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is QLPJTBHZONWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-6-7-8-9-13-18-15-17-12-10-11-14-19(17)21(24(18)23(27)29-4)20(16(2)25)22(26)28-3/h10-12,14-15,20-21H,5-9,13H2,1-4H3.
What are the key properties of methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).