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

C27H22N2O4 — CID 162401303

IUPACmethyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(C2c3ccccc3C=CN2C(=O)OC)n2ccccc12
InChIInChI=1S/C27H22N2O4/c1-32-26(30)23-21-14-8-9-16-28(21)25(22(23)19-11-4-3-5-12-19)24-20-13-7-6-10-18(20)15-17-29(24)27(31)33-2/h3-17,24H,1-2H3
InChIKeyAUBGFBBTRYYVFZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.53
Rot. Bonds3

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

methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 162401303) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
PubChem CID162401303
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Namemethyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(C2c3ccccc3C=CN2C(=O)OC)n2ccccc12
InChIInChI=1S/C27H22N2O4/c1-32-26(30)23-21-14-8-9-16-28(21)25(22(23)19-11-4-3-5-12-19)24-20-13-7-6-10-18(20)15-17-29(24)27(31)33-2/h3-17,24H,1-2H3
InChIKeyAUBGFBBTRYYVFZ-UHFFFAOYSA-N
XLogP5.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate (CID 162401303) is methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate is COC(=O)c1c(-c2ccccc2)c(C2c3ccccc3C=CN2C(=O)OC)n2ccccc12.
What is the InChIKey of methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is AUBGFBBTRYYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-32-26(30)23-21-14-8-9-16-28(21)25(22(23)19-11-4-3-5-12-19)24-20-13-7-6-10-18(20)15-17-29(24)27(31)33-2/h3-17,24H,1-2H3.
What are the key properties of methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162401303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).