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

C32H43N5O7 — CID 118122470

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

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122470) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 118122470
• Molecular Formula: C32H43N5O7
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.32
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-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(N)nc3)OC2=O)C12CO2)C(=O)N1CCOCC1
• InChI: InChI=1S/C32H43N5O7/c1-19(27(40)37-8-10-42-11-9-37)36-25-14-24-30(2,7-6-26(39)31(24,3)17-38)23(32(25)18-43-32)5-4-21-13-22(44-28(21)41)12-20-15-34-29(33)35-16-20/h4-5,12-13,15-16,19,23-26,36,38-39H,6-11,14,17-18H2,1-3H3,(H2,33,34,35)/b5-4+,22-12+/t19?,23?,24?,25?,26-,30-,31+,32?/m1/s1
• InChIKey: AHOAMOWYHLMCEM-YHNFEJHJSA-N
• XLogP: 1.21
• TPSA: 172.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one?

The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one (CID 118122470) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one.

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

The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-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(N)nc3)OC2=O)C12CO2)C(=O)N1CCOCC1.

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

The InChIKey is AHOAMOWYHLMCEM-YHNFEJHJSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-19(27(40)37-8-10-42-11-9-37)36-25-14-24-30(2,7-6-26(39)31(24,3)17-38)23(32(25)18-43-32)5-4-21-13-22(44-28(21)41)12-20-15-34-29(33)35-16-20/h4-5,12-13,15-16,19,23-26,36,38-39H,6-11,14,17-18H2,1-3H3,(H2,33,34,35)/b5-4+,22-12+/t19?,23?,24?,25?,26-,30-,31+,32?/m1/s1.

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

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 609.72 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).