(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

C36H46N6O7 — CID 161468918

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 161468918) has the molecular formula C36H46N6O7 and a molecular weight of 674.80 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 161468918
• Molecular Formula: C36H46N6O7
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.34
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
• SMILES: CC(NC1CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C(/C=C/C2=C/C(=C\c3cnc(N4CCOCC4)nc3)OC2=O)C12CO2)C(=O)CC1=NCC=N1
• InChI: InChI=1S/C36H46N6O7/c1-22(26(44)16-31-37-8-9-38-31)41-29-17-28-34(2,7-6-30(45)35(28,3)20-43)27(36(29)21-48-36)5-4-24-15-25(49-32(24)46)14-23-18-39-33(40-19-23)42-10-12-47-13-11-42/h4-5,8,14-15,18-19,22,27-30,41,43,45H,6-7,9-13,16-17,20-21H2,1-3H3/b5-4+,25-14+/t22?,27?,28?,29?,30-,34-,35+,36?/m1/s1
• InChIKey: WCURHTHGHFDGPX-IKPJSXNOSA-N
• XLogP: 2.05
• TPSA: 171.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?

The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (CID 161468918) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is CC(NC1CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C(/C=C/C2=C/C(=C\c3cnc(N4CCOCC4)nc3)OC2=O)C12CO2)C(=O)CC1=NCC=N1.

What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?

The InChIKey is WCURHTHGHFDGPX-IKPJSXNOSA-N. The full InChI is InChI=1S/C36H46N6O7/c1-22(26(44)16-31-37-8-9-38-31)41-29-17-28-34(2,7-6-30(45)35(28,3)20-43)27(36(29)21-48-36)5-4-24-15-25(49-32(24)46)14-23-18-39-33(40-19-23)42-10-12-47-13-11-42/h4-5,8,14-15,18-19,22,27-30,41,43,45H,6-7,9-13,16-17,20-21H2,1-3H3/b5-4+,25-14+/t22?,27?,28?,29?,30-,34-,35+,36?/m1/s1.

What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 674.80 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 161468918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).