methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate

C28H24N2O4 — CID 162401272

IUPACmethyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c([C@H]2c3ccccc3C=CN2C(=O)OC)n2ccccc12
InChIInChI=1S/C28H24N2O4/c1-3-34-27(31)24-22-15-9-10-17-29(22)26(23(24)20-12-5-4-6-13-20)25-21-14-8-7-11-19(21)16-18-30(25)28(32)33-2/h4-18,25H,3H2,1-2H3/t25-/m1/s1
InChIKeyFUEDMQPZIBHRIE-RUZDIDTESA-N
MW452.51 g/mol
LogP5.93
Rot. Bonds4

About methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate

methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 162401272) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
PubChem CID162401272
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Namemethyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c([C@H]2c3ccccc3C=CN2C(=O)OC)n2ccccc12
InChIInChI=1S/C28H24N2O4/c1-3-34-27(31)24-22-15-9-10-17-29(22)26(23(24)20-12-5-4-6-13-20)25-21-14-8-7-11-19(21)16-18-30(25)28(32)33-2/h4-18,25H,3H2,1-2H3/t25-/m1/s1
InChIKeyFUEDMQPZIBHRIE-RUZDIDTESA-N
XLogP5.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate (CID 162401272) is methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c([C@H]2c3ccccc3C=CN2C(=O)OC)n2ccccc12.
What is the InChIKey of methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is FUEDMQPZIBHRIE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24N2O4/c1-3-34-27(31)24-22-15-9-10-17-29(22)26(23(24)20-12-5-4-6-13-20)25-21-14-8-7-11-19(21)16-18-30(25)28(32)33-2/h4-18,25H,3H2,1-2H3/t25-/m1/s1.
What are the key properties of methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162401272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).