ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

C37H48N6O8 — CID 118122265

IUPACethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESCCOC(=O)/C(=C1/C=C(C(CC2C3(CO3)C(N3CCOCC3)CC3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)Nc2ccccn2)C(=O)O1)c1cnc(N)nc1
InChIInChI=1S/C37H48N6O8/c1-4-49-33(47)31(22-18-40-34(38)41-19-22)25-15-23(32(46)51-25)24(42-30-7-5-6-10-39-30)16-27-35(2)9-8-29(45)36(3,20-44)26(35)17-28(37(27)21-50-37)43-11-13-48-14-12-43/h5-7,10,15,18-19,24,26-29,44-45H,4,8-9,11-14,16-17,20-21H2,1-3H3,(H,39,42)(H2,38,40,41)/b31-25-/t24?,26?,27?,28?,29-,35+,36+,37?/m1/s1
InChIKeyPALSIZDVLJOOFA-DUFWWKPOSA-N
MW704.83 g/mol
LogP2.35
Rot. Bonds10

About ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (PubChem CID 118122265) has the molecular formula C37H48N6O8 and a molecular weight of 704.83 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
PubChem CID118122265
Molecular FormulaC37H48N6O8
Molecular Weight704.83 g/mol
Exact Mass704.35
IUPAC Nameethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESCCOC(=O)/C(=C1/C=C(C(CC2C3(CO3)C(N3CCOCC3)CC3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)Nc2ccccn2)C(=O)O1)c1cnc(N)nc1
InChIInChI=1S/C37H48N6O8/c1-4-49-33(47)31(22-18-40-34(38)41-19-22)25-15-23(32(46)51-25)24(42-30-7-5-6-10-39-30)16-27-35(2)9-8-29(45)36(3,20-44)26(35)17-28(37(27)21-50-37)43-11-13-48-14-12-43/h5-7,10,15,18-19,24,26-29,44-45H,4,8-9,11-14,16-17,20-21H2,1-3H3,(H,39,42)(H2,38,40,41)/b31-25-/t24?,26?,27?,28?,29-,35+,36+,37?/m1/s1
InChIKeyPALSIZDVLJOOFA-DUFWWKPOSA-N
XLogP2.35
TPSA194.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The IUPAC name of ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (CID 118122265) is ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is CCOC(=O)/C(=C1/C=C(C(CC2C3(CO3)C(N3CCOCC3)CC3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)Nc2ccccn2)C(=O)O1)c1cnc(N)nc1.
What is the InChIKey of ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The InChIKey is PALSIZDVLJOOFA-DUFWWKPOSA-N. The full InChI is InChI=1S/C37H48N6O8/c1-4-49-33(47)31(22-18-40-34(38)41-19-22)25-15-23(32(46)51-25)24(42-30-7-5-6-10-39-30)16-27-35(2)9-8-29(45)36(3,20-44)26(35)17-28(37(27)21-50-37)43-11-13-48-14-12-43/h5-7,10,15,18-19,24,26-29,44-45H,4,8-9,11-14,16-17,20-21H2,1-3H3,(H,39,42)(H2,38,40,41)/b31-25-/t24?,26?,27?,28?,29-,35+,36+,37?/m1/s1.
What are the key properties of ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate has a molecular weight of 704.83 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-[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]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is sourced from PubChem (CID 118122265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).