(4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H21NO6 — CID 4282054

IUPAC(4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
InChIInChI=1S/C24H21NO6/c1-29-23(27)17-10-8-16(9-11-17)15-31-24(28)20-13-18-5-2-3-6-19(18)14-25(20)22(26)21-7-4-12-30-21/h2-12,20H,13-15H2,1H3
InChIKeyKARMUHMYBCUXFF-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.38
Rot. Bonds5

About (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

(4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4282054) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4282054
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
InChIInChI=1S/C24H21NO6/c1-29-23(27)17-10-8-16(9-11-17)15-31-24(28)20-13-18-5-2-3-6-19(18)14-25(20)22(26)21-7-4-12-30-21/h2-12,20H,13-15H2,1H3
InChIKeyKARMUHMYBCUXFF-UHFFFAOYSA-N
XLogP3.38
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4282054) is (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)c1ccc(COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KARMUHMYBCUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-29-23(27)17-10-8-16(9-11-17)15-31-24(28)20-13-18-5-2-3-6-19(18)14-25(20)22(26)21-7-4-12-30-21/h2-12,20H,13-15H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4282054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).