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

C35H27N3O6 — CID 4310288

IUPAC3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
SMILESCOC(=O)C1(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C35H27N3O6/c1-43-34(40)35(22-36)29(24-16-18-27(19-17-24)38(41)42)30(37-21-20-23-10-8-9-15-28(23)32(35)37)33(39)44-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-21,29-32H,1H3
InChIKeyIBLOBTNDDZOBNZ-UHFFFAOYSA-N
MW585.62 g/mol
LogP6.10
Rot. Bonds7

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

3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate (PubChem CID 4310288) has the molecular formula C35H27N3O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-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-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
PubChem CID4310288
Molecular FormulaC35H27N3O6
Molecular Weight585.62 g/mol
Exact Mass585.19
IUPAC Name3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
SMILESCOC(=O)C1(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C35H27N3O6/c1-43-34(40)35(22-36)29(24-16-18-27(19-17-24)38(41)42)30(37-21-20-23-10-8-9-15-28(23)32(35)37)33(39)44-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-21,29-32H,1H3
InChIKeyIBLOBTNDDZOBNZ-UHFFFAOYSA-N
XLogP6.10
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-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-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate (CID 4310288) is 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate is COC(=O)C1(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3C21.
What is the InChIKey of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate?
The InChIKey is IBLOBTNDDZOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O6/c1-43-34(40)35(22-36)29(24-16-18-27(19-17-24)38(41)42)30(37-21-20-23-10-8-9-15-28(23)32(35)37)33(39)44-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-21,29-32H,1H3.
What are the key properties of 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate?
3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate has a molecular weight of 585.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate is sourced from PubChem (CID 4310288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).