methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

C28H20N2O4 — CID 25189390

IUPACmethyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C(=O)OC)c3c4ccccc4ccn23)n2ccc3ccccc3c12
InChIInChI=1S/C28H20N2O4/c1-33-27(31)21-15-23(29-13-11-17-7-3-5-9-19(17)25(21)29)24-16-22(28(32)34-2)26-20-10-6-4-8-18(20)12-14-30(24)26/h3-16H,1-2H3
InChIKeyLVJXZDQLZFXXBV-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.74
Rot. Bonds3

About methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 25189390) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID25189390
Molecular FormulaC28H20N2O4
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Namemethyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C(=O)OC)c3c4ccccc4ccn23)n2ccc3ccccc3c12
InChIInChI=1S/C28H20N2O4/c1-33-27(31)21-15-23(29-13-11-17-7-3-5-9-19(17)25(21)29)24-16-22(28(32)34-2)26-20-10-6-4-8-18(20)12-14-30(24)26/h3-16H,1-2H3
InChIKeyLVJXZDQLZFXXBV-UHFFFAOYSA-N
XLogP5.74
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 25189390) is methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is COC(=O)c1cc(-c2cc(C(=O)OC)c3c4ccccc4ccn23)n2ccc3ccccc3c12.
What is the InChIKey of methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is LVJXZDQLZFXXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4/c1-33-27(31)21-15-23(29-13-11-17-7-3-5-9-19(17)25(21)29)24-16-22(28(32)34-2)26-20-10-6-4-8-18(20)12-14-30(24)26/h3-16H,1-2H3.
What are the key properties of methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 25189390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).