methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate

C17H19NO4 — CID 16759312

IUPACmethyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC1c2ccccc2C=C(C2CC2)N1C(=O)OC
InChIInChI=1S/C17H19NO4/c1-21-16(19)10-15-13-6-4-3-5-12(13)9-14(11-7-8-11)18(15)17(20)22-2/h3-6,9,11,15H,7-8,10H2,1-2H3
InChIKeyCMJQBSJMPOLQKS-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.12
Rot. Bonds3

About methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate

methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate (PubChem CID 16759312) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
PubChem CID16759312
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC1c2ccccc2C=C(C2CC2)N1C(=O)OC
InChIInChI=1S/C17H19NO4/c1-21-16(19)10-15-13-6-4-3-5-12(13)9-14(11-7-8-11)18(15)17(20)22-2/h3-6,9,11,15H,7-8,10H2,1-2H3
InChIKeyCMJQBSJMPOLQKS-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate (CID 16759312) is methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate is COC(=O)CC1c2ccccc2C=C(C2CC2)N1C(=O)OC.
What is the InChIKey of methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is CMJQBSJMPOLQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-16(19)10-15-13-6-4-3-5-12(13)9-14(11-7-8-11)18(15)17(20)22-2/h3-6,9,11,15H,7-8,10H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).