4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile

C30H27N3O3 — CID 67667300

IUPAC4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile
SMILESC=CCc1c(OCc2ccc(C#N)cc2)ccc2c1C[C@H]1C(=O)N(c3ccccc3)C(=O)N1C2CC
InChIInChI=1S/C30H27N3O3/c1-3-8-24-25-17-27-29(34)32(22-9-6-5-7-10-22)30(35)33(27)26(4-2)23(25)15-16-28(24)36-19-21-13-11-20(18-31)12-14-21/h3,5-7,9-16,26-27H,1,4,8,17,19H2,2H3/t26?,27-/m0/s1
InChIKeyGRVXZQJJUJZELM-GEVKEYJPSA-N
MW477.56 g/mol
LogP5.71
Rot. Bonds7

About 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile

4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile (PubChem CID 67667300) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile
PubChem CID67667300
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile
SMILESC=CCc1c(OCc2ccc(C#N)cc2)ccc2c1C[C@H]1C(=O)N(c3ccccc3)C(=O)N1C2CC
InChIInChI=1S/C30H27N3O3/c1-3-8-24-25-17-27-29(34)32(22-9-6-5-7-10-22)30(35)33(27)26(4-2)23(25)15-16-28(24)36-19-21-13-11-20(18-31)12-14-21/h3,5-7,9-16,26-27H,1,4,8,17,19H2,2H3/t26?,27-/m0/s1
InChIKeyGRVXZQJJUJZELM-GEVKEYJPSA-N
XLogP5.71
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile (CID 67667300) is 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile is C=CCc1c(OCc2ccc(C#N)cc2)ccc2c1C[C@H]1C(=O)N(c3ccccc3)C(=O)N1C2CC.
What is the InChIKey of 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
The InChIKey is GRVXZQJJUJZELM-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-3-8-24-25-17-27-29(34)32(22-9-6-5-7-10-22)30(35)33(27)26(4-2)23(25)15-16-28(24)36-19-21-13-11-20(18-31)12-14-21/h3,5-7,9-16,26-27H,1,4,8,17,19H2,2H3/t26?,27-/m0/s1.
What are the key properties of 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile has a molecular weight of 477.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 67667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).