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

C29H37N3O5 — CID 118122406

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C29H37N3O5/c1-19-4-7-24-28(2,9-8-25(34)29(24,3)18-33)23(19)6-5-21-15-22(37-26(21)35)14-20-16-30-27(31-17-20)32-10-12-36-13-11-32/h5-6,14-17,23-25,33-34H,1,4,7-13,18H2,2-3H3/b6-5+,22-14+/t23?,24?,25-,28-,29+/m1/s1
InChIKeyJGZDNJZFMPGYSO-QGTZDGHZSA-N
MW507.63 g/mol
LogP3.44
Rot. Bonds5

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122406) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
PubChem CID118122406
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C29H37N3O5/c1-19-4-7-24-28(2,9-8-25(34)29(24,3)18-33)23(19)6-5-21-15-22(37-26(21)35)14-20-16-30-27(31-17-20)32-10-12-36-13-11-32/h5-6,14-17,23-25,33-34H,1,4,7-13,18H2,2-3H3/b6-5+,22-14+/t23?,24?,25-,28-,29+/m1/s1
InChIKeyJGZDNJZFMPGYSO-QGTZDGHZSA-N
XLogP3.44
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (CID 118122406) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O.
What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is JGZDNJZFMPGYSO-QGTZDGHZSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-19-4-7-24-28(2,9-8-25(34)29(24,3)18-33)23(19)6-5-21-15-22(37-26(21)35)14-20-16-30-27(31-17-20)32-10-12-36-13-11-32/h5-6,14-17,23-25,33-34H,1,4,7-13,18H2,2-3H3/b6-5+,22-14+/t23?,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-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 507.63 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).