dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

C19H21NO6 — CID 16759321

IUPACdimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2C=C(C2CC2)N1C(=O)OC
InChIInChI=1S/C19H21NO6/c1-24-17(21)15(18(22)25-2)16-13-7-5-4-6-12(13)10-14(11-8-9-11)20(16)19(23)26-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyXTHMLNOEULKFJN-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.52
Rot. Bonds4

About dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate (PubChem CID 16759321) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
PubChem CID16759321
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namedimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2C=C(C2CC2)N1C(=O)OC
InChIInChI=1S/C19H21NO6/c1-24-17(21)15(18(22)25-2)16-13-7-5-4-6-12(13)10-14(11-8-9-11)20(16)19(23)26-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyXTHMLNOEULKFJN-UHFFFAOYSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate (CID 16759321) is dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2C=C(C2CC2)N1C(=O)OC.
What is the InChIKey of dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
The InChIKey is XTHMLNOEULKFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-17(21)15(18(22)25-2)16-13-7-5-4-6-12(13)10-14(11-8-9-11)20(16)19(23)26-3/h4-7,10-11,15-16H,8-9H2,1-3H3.
What are the key properties of dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate has a molecular weight of 359.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate is sourced from PubChem (CID 16759321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).