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

C24H22N2O5 — CID 68544335

IUPAC4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
SMILESC[C@]12CCC(CCCC(=O)O)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C24H22N2O5/c1-23-11-12-24(31-23,10-4-7-18(27)28)20-19(23)21(29)26(22(20)30)17-9-8-14(13-25)15-5-2-3-6-16(15)17/h2-3,5-6,8-9,19-20H,4,7,10-12H2,1H3,(H,27,28)/t19-,20+,23-,24?/m1/s1
InChIKeyIVCONBRYEMJDTQ-JFEBIFFVSA-N
MW418.45 g/mol
LogP3.39
Rot. Bonds5

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

4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid (PubChem CID 68544335) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
PubChem CID68544335
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
SMILESC[C@]12CCC(CCCC(=O)O)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C24H22N2O5/c1-23-11-12-24(31-23,10-4-7-18(27)28)20-19(23)21(29)26(22(20)30)17-9-8-14(13-25)15-5-2-3-6-16(15)17/h2-3,5-6,8-9,19-20H,4,7,10-12H2,1H3,(H,27,28)/t19-,20+,23-,24?/m1/s1
InChIKeyIVCONBRYEMJDTQ-JFEBIFFVSA-N
XLogP3.39
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid?
The IUPAC name of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid (CID 68544335) is 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid.
What is the SMILES notation for 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid?
The canonical SMILES for 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid is C[C@]12CCC(CCCC(=O)O)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid?
The InChIKey is IVCONBRYEMJDTQ-JFEBIFFVSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-23-11-12-24(31-23,10-4-7-18(27)28)20-19(23)21(29)26(22(20)30)17-9-8-14(13-25)15-5-2-3-6-16(15)17/h2-3,5-6,8-9,19-20H,4,7,10-12H2,1H3,(H,27,28)/t19-,20+,23-,24?/m1/s1.
What are the key properties of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid?
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid is sourced from PubChem (CID 68544335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).