dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate

C19H21NO6 — CID 24867705

IUPACdimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
SMILESC/C=C/C1=Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C19H21NO6/c1-5-8-13-11-12-9-6-7-10-14(12)16(20(13)19(23)26-4)15(17(21)24-2)18(22)25-3/h5-11,15-16H,1-4H3/b8-5+
InChIKeyKIFSNTZKPAYVOZ-VMPITWQZSA-N
MW359.38 g/mol
LogP2.69
Rot. Bonds4

About dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate

dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate (PubChem CID 24867705) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
PubChem CID24867705
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namedimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
SMILESC/C=C/C1=Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C19H21NO6/c1-5-8-13-11-12-9-6-7-10-14(12)16(20(13)19(23)26-4)15(17(21)24-2)18(22)25-3/h5-11,15-16H,1-4H3/b8-5+
InChIKeyKIFSNTZKPAYVOZ-VMPITWQZSA-N
XLogP2.69
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 ≤ 52.69
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-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate (CID 24867705) is dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate is C/C=C/C1=Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC.
What is the InChIKey of dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate?
The InChIKey is KIFSNTZKPAYVOZ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H21NO6/c1-5-8-13-11-12-9-6-7-10-14(12)16(20(13)19(23)26-4)15(17(21)24-2)18(22)25-3/h5-11,15-16H,1-4H3/b8-5+.
What are the key properties of dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate?
dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate has a molecular weight of 359.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate is sourced from PubChem (CID 24867705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).