3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate

C36H30N2O5 — CID 4976559

IUPAC3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
SMILESCOC(=O)C1(C#N)C(c2ccc(OC)cc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C36H30N2O5/c1-41-28-19-17-25(18-20-28)30-31(34(39)43-32(26-12-5-3-6-13-26)27-14-7-4-8-15-27)38-22-21-24-11-9-10-16-29(24)33(38)36(30,23-37)35(40)42-2/h3-22,30-33H,1-2H3
InChIKeyQEYSIYPZLGDOJI-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.20
Rot. Bonds7

About 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate

3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate (PubChem CID 4976559) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
PubChem CID4976559
Molecular FormulaC36H30N2O5
Molecular Weight570.65 g/mol
Exact Mass570.22
IUPAC Name3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
SMILESCOC(=O)C1(C#N)C(c2ccc(OC)cc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C36H30N2O5/c1-41-28-19-17-25(18-20-28)30-31(34(39)43-32(26-12-5-3-6-13-26)27-14-7-4-8-15-27)38-22-21-24-11-9-10-16-29(24)33(38)36(30,23-37)35(40)42-2/h3-22,30-33H,1-2H3
InChIKeyQEYSIYPZLGDOJI-UHFFFAOYSA-N
XLogP6.20
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
CID 4310288
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 17386989
ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 41066645
benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 98325773
3-(3,4-dimethoxybenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3804118
methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 4313686
(2S,3S,10bS)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7008285
(2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 92509013
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641

Frequently Asked Questions

What is the IUPAC name of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate?
The IUPAC name of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate (CID 4976559) is 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate is COC(=O)C1(C#N)C(c2ccc(OC)cc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3C21.
What is the InChIKey of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate?
The InChIKey is QEYSIYPZLGDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-41-28-19-17-25(18-20-28)30-31(34(39)43-32(26-12-5-3-6-13-26)27-14-7-4-8-15-27)38-22-21-24-11-9-10-16-29(24)33(38)36(30,23-37)35(40)42-2/h3-22,30-33H,1-2H3.
What are the key properties of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate?
3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate has a molecular weight of 570.65 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate is sourced from PubChem (CID 4976559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).