4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C48H45N5O8 — CID 158620461

About 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 158620461) has the molecular formula C48H45N5O8 and a molecular weight of 819.92 g/mol. Its IUPAC name is 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 158620461
• Molecular Formula: C48H45N5O8
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.33
• IUPAC Name: 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: N#CCCC12CCC(CCO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(CCC)CCC3(CCO)O2)c2ccccc12
• InChI: InChI=1S/C24H21N3O4.C24H24N2O4/c25-12-3-8-23-9-10-24(31-23,11-13-28)20-19(23)21(29)27(22(20)30)18-7-6-15(14-26)16-4-1-2-5-17(16)18;1-3-10-23-11-12-24(30-23,13-14-27)20-19(23)21(28)26(22(20)29)18-9-8-17(25-2)15-6-4-5-7-16(15)18/h1-2,4-7,19-20,28H,3,8-11,13H2;4-9,19-20,27H,3,10-14H2,1H3/t2*19-,20+,23?,24?/m11/s1
• InChIKey: HXXUHWPXQGAGSD-BGRCOZDHSA-N
• XLogP: 6.79
• TPSA: 185.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 158620461) is 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is N#CCCC12CCC(CCO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(CCC)CCC3(CCO)O2)c2ccccc12.

What is the InChIKey of 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is HXXUHWPXQGAGSD-BGRCOZDHSA-N. The full InChI is InChI=1S/C24H21N3O4.C24H24N2O4/c25-12-3-8-23-9-10-24(31-23,11-13-28)20-19(23)21(29)27(22(20)30)18-7-6-15(14-26)16-4-1-2-5-17(16)18;1-3-10-23-11-12-24(30-23,13-14-27)20-19(23)21(28)26(22(20)29)18-9-8-17(25-2)15-6-4-5-7-16(15)18/h1-2,4-7,19-20,28H,3,8-11,13H2;4-9,19-20,27H,3,10-14H2,1H3/t2*19-,20+,23?,24?/m11/s1.

What are the key properties of 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 819.92 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 158620461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).