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

C34H43N5O5 — CID 118122251

IUPAC(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C34H43N5O5/c1-22-7-8-28-33(2,10-9-29(41)34(28,3)21-40)26(22)18-27(38-30-6-4-5-11-35-30)25-17-24(44-31(25)42)16-23-19-36-32(37-20-23)39-12-14-43-15-13-39/h4-6,11,16-17,19-20,26-29,40-41H,1,7-10,12-15,18,21H2,2-3H3,(H,35,38)/b24-16+/t26?,27?,28?,29-,33-,34+/m1/s1
InChIKeyJQAWWUZDFVAVOD-RKECHZFJSA-N
MW601.75 g/mol
LogP4.15
Rot. Bonds8

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

(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122251) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
PubChem CID118122251
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Name(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C34H43N5O5/c1-22-7-8-28-33(2,10-9-29(41)34(28,3)21-40)26(22)18-27(38-30-6-4-5-11-35-30)25-17-24(44-31(25)42)16-23-19-36-32(37-20-23)39-12-14-43-15-13-39/h4-6,11,16-17,19-20,26-29,40-41H,1,7-10,12-15,18,21H2,2-3H3,(H,35,38)/b24-16+/t26?,27?,28?,29-,33-,34+/m1/s1
InChIKeyJQAWWUZDFVAVOD-RKECHZFJSA-N
XLogP4.15
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The IUPAC name of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (CID 118122251) is (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O.
What is the InChIKey of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is JQAWWUZDFVAVOD-RKECHZFJSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-22-7-8-28-33(2,10-9-29(41)34(28,3)21-40)26(22)18-27(38-30-6-4-5-11-35-30)25-17-24(44-31(25)42)16-23-19-36-32(37-20-23)39-12-14-43-15-13-39/h4-6,11,16-17,19-20,26-29,40-41H,1,7-10,12-15,18,21H2,2-3H3,(H,35,38)/b24-16+/t26?,27?,28?,29-,33-,34+/m1/s1.
What are the key properties of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 601.75 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).