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

C34H47N5O6 — CID 118122237

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

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one (PubChem CID 118122237) has the molecular formula C34H47N5O6 and a molecular weight of 621.78 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-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-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one
• PubChem CID: 118122237
• Molecular Formula: C34H47N5O6
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.35
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one
• SMILES: CN1CCN(c2ncc(/C=C3\C=C(/C=C/C4C5(CO5)C(N5CCOCC5)CC5[C@]4(C)CC[C@@H](O)[C@@]5(C)CO)C(=O)O3)cn2)CC1
• InChI: InChI=1S/C34H47N5O6/c1-32-7-6-29(41)33(2,21-40)27(32)18-28(38-12-14-43-15-13-38)34(22-44-34)26(32)5-4-24-17-25(45-30(24)42)16-23-19-35-31(36-20-23)39-10-8-37(3)9-11-39/h4-5,16-17,19-20,26-29,40-41H,6-15,18,21-22H2,1-3H3/b5-4+,25-16+/t26?,27?,28?,29-,32-,33+,34?/m1/s1
• InChIKey: JKZWOOQUQXGBLV-FLVQNSQUSA-N
• XLogP: 1.87
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
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-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-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-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one (CID 118122237) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-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-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-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-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one is CN1CCN(c2ncc(/C=C3\C=C(/C=C/C4C5(CO5)C(N5CCOCC5)CC5[C@]4(C)CC[C@@H](O)[C@@]5(C)CO)C(=O)O3)cn2)CC1.

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

The InChIKey is JKZWOOQUQXGBLV-FLVQNSQUSA-N. The full InChI is InChI=1S/C34H47N5O6/c1-32-7-6-29(41)33(2,21-40)27(32)18-28(38-12-14-43-15-13-38)34(22-44-34)26(32)5-4-24-17-25(45-30(24)42)16-23-19-35-31(36-20-23)39-10-8-37(3)9-11-39/h4-5,16-17,19-20,26-29,40-41H,6-15,18,21-22H2,1-3H3/b5-4+,25-16+/t26?,27?,28?,29-,32-,33+,34?/m1/s1.

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

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one has a molecular weight of 621.78 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 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-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylidene]furan-2-one is sourced from PubChem (CID 118122237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).