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

C32H43N5O6 — CID 118122249

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122249) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 118122249
• Molecular Formula: C32H43N5O6
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.32
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one
• SMILES: C=C1C(NC(C)C(=O)N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N)nc2)OC1=O
• InChI: InChI=1S/C32H43N5O6/c1-19-24(6-5-22-14-23(43-29(22)41)13-21-16-34-30(33)35-17-21)31(3)8-7-27(39)32(4,18-38)26(31)15-25(19)36-20(2)28(40)37-9-11-42-12-10-37/h5-6,13-14,16-17,20,24-27,36,38-39H,1,7-12,15,18H2,2-4H3,(H2,33,34,35)/b6-5+,23-13+/t20?,24?,25?,26?,27-,31-,32+/m1/s1
• InChIKey: HHIAEFOIDBWERU-AEBWCJGRSA-N
• XLogP: 2.00
• TPSA: 160.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one (CID 118122249) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one is C=C1C(NC(C)C(=O)N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N)nc2)OC1=O.

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

The InChIKey is HHIAEFOIDBWERU-AEBWCJGRSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-19-24(6-5-22-14-23(43-29(22)41)13-21-16-34-30(33)35-17-21)31(3)8-7-27(39)32(4,18-38)26(31)15-25(19)36-20(2)28(40)37-9-11-42-12-10-37/h5-6,13-14,16-17,20,24-27,36,38-39H,1,7-12,15,18H2,2-4H3,(H2,33,34,35)/b6-5+,23-13+/t20?,24?,25?,26?,27-,31-,32+/m1/s1.

What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 593.73 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).