methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H23NO5 — CID 8758292

IUPACmethyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1Cc2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO5/c1-3-28-23(26)21-18(17-10-6-7-11-20(17)29-21)14-24-13-16-9-5-4-8-15(16)12-19(24)22(25)27-2/h4-11,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyUBJSCQCQHJTXRG-IBGZPJMESA-N
MW393.44 g/mol
LogP3.71
Rot. Bonds5

About methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758292) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758292
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1Cc2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO5/c1-3-28-23(26)21-18(17-10-6-7-11-20(17)29-21)14-24-13-16-9-5-4-8-15(16)12-19(24)22(25)27-2/h4-11,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyUBJSCQCQHJTXRG-IBGZPJMESA-N
XLogP3.71
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70689937
ethyl 3-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 34774469
ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 56542808
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 42957758
ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758292) is methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1Cc2ccccc2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is UBJSCQCQHJTXRG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO5/c1-3-28-23(26)21-18(17-10-6-7-11-20(17)29-21)14-24-13-16-9-5-4-8-15(16)12-19(24)22(25)27-2/h4-11,19H,3,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).