2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate

C24H22N2O5 — CID 173091634

IUPAC2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCCC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C24H22N2O5/c1-14(27)30-12-11-24-10-9-23(2,31-24)19-20(24)22(29)26(21(19)28)18-8-7-15(13-25)16-5-3-4-6-17(16)18/h3-8,19-20H,9-12H2,1-2H3/t19-,20+,23?,24?/m0/s1
InChIKeyDJVYVGSRHFUACW-XDPLJDKASA-N
MW418.45 g/mol
LogP3.09
Rot. Bonds4

About 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate

2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate (PubChem CID 173091634) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
PubChem CID173091634
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCCC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C24H22N2O5/c1-14(27)30-12-11-24-10-9-23(2,31-24)19-20(24)22(29)26(21(19)28)18-8-7-15(13-25)16-5-3-4-6-17(16)18/h3-8,19-20H,9-12H2,1-2H3/t19-,20+,23?,24?/m0/s1
InChIKeyDJVYVGSRHFUACW-XDPLJDKASA-N
XLogP3.09
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The IUPAC name of 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate (CID 173091634) is 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The canonical SMILES for 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate is CC(=O)OCCC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The InChIKey is DJVYVGSRHFUACW-XDPLJDKASA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14(27)30-12-11-24-10-9-23(2,31-24)19-20(24)22(29)26(21(19)28)18-8-7-15(13-25)16-5-3-4-6-17(16)18/h3-8,19-20H,9-12H2,1-2H3/t19-,20+,23?,24?/m0/s1.
What are the key properties of 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate has a molecular weight of 418.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate is sourced from PubChem (CID 173091634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).