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

C29H38N4O5 — CID 118122241

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N)nc2)OC1=O
InChIInChI=1S/C29H38N4O5/c1-18-22(5-4-20-13-21(38-26(20)36)12-19-15-31-27(30)32-16-19)28(2)7-6-25(35)29(3,17-34)24(28)14-23(18)33-8-10-37-11-9-33/h4-5,12-13,15-16,22-25,34-35H,1,6-11,14,17H2,2-3H3,(H2,30,31,32)/b5-4+,21-12+/t22?,23?,24?,25-,28-,29+/m1/s1
InChIKeyCQUNIUHYSMEKTP-ALRQHIKRSA-N
MW522.65 g/mol
LogP2.49
Rot. Bonds5

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-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-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122241) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-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-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one
PubChem CID118122241
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N)nc2)OC1=O
InChIInChI=1S/C29H38N4O5/c1-18-22(5-4-20-13-21(38-26(20)36)12-19-15-31-27(30)32-16-19)28(2)7-6-25(35)29(3,17-34)24(28)14-23(18)33-8-10-37-11-9-33/h4-5,12-13,15-16,22-25,34-35H,1,6-11,14,17H2,2-3H3,(H2,30,31,32)/b5-4+,21-12+/t22?,23?,24?,25-,28-,29+/m1/s1
InChIKeyCQUNIUHYSMEKTP-ALRQHIKRSA-N
XLogP2.49
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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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-morpholin-4-yl-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-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one (CID 118122241) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one is C=C1C(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-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-aminopyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is CQUNIUHYSMEKTP-ALRQHIKRSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18-22(5-4-20-13-21(38-26(20)36)12-19-15-31-27(30)32-16-19)28(2)7-6-25(35)29(3,17-34)24(28)14-23(18)33-8-10-37-11-9-33/h4-5,12-13,15-16,22-25,34-35H,1,6-11,14,17H2,2-3H3,(H2,30,31,32)/b5-4+,21-12+/t22?,23?,24?,25-,28-,29+/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-morpholin-4-yl-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-morpholin-4-yl-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 522.65 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-morpholin-4-yl-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 118122241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).