4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C30H24N2O6 — CID 68542972

IUPAC4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCOc3ccc4c(c3)OCC4=O)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C30H24N2O6/c1-29-10-11-30(38-29,12-13-36-18-7-8-21-23(33)16-37-24(21)14-18)26-25(29)27(34)32(28(26)35)22-9-6-17(15-31)19-4-2-3-5-20(19)22/h2-9,14,25-26H,10-13,16H2,1H3/t25-,26+,29-,30-/m0/s1
InChIKeyTTZRIYPDUYWKBF-ZDIDPRFDSA-N
MW508.53 g/mol
LogP4.18
Rot. Bonds5

About 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 68542972) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID68542972
Molecular FormulaC30H24N2O6
Molecular Weight508.53 g/mol
Exact Mass508.16
IUPAC Name4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCOc3ccc4c(c3)OCC4=O)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C30H24N2O6/c1-29-10-11-30(38-29,12-13-36-18-7-8-21-23(33)16-37-24(21)14-18)26-25(29)27(34)32(28(26)35)22-9-6-17(15-31)19-4-2-3-5-20(19)22/h2-9,14,25-26H,10-13,16H2,1H3/t25-,26+,29-,30-/m0/s1
InChIKeyTTZRIYPDUYWKBF-ZDIDPRFDSA-N
XLogP4.18
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 68542972) is 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@@]12CC[C@@](CCOc3ccc4c(c3)OCC4=O)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is TTZRIYPDUYWKBF-ZDIDPRFDSA-N. The full InChI is InChI=1S/C30H24N2O6/c1-29-10-11-30(38-29,12-13-36-18-7-8-21-23(33)16-37-24(21)14-18)26-25(29)27(34)32(28(26)35)22-9-6-17(15-31)19-4-2-3-5-20(19)22/h2-9,14,25-26H,10-13,16H2,1H3/t25-,26+,29-,30-/m0/s1.
What are the key properties of 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 508.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68542972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).