(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

C34H43N5O6 — CID 118122253

IUPAC(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C34H43N5O6/c1-32-8-7-28(41)33(2,20-40)26(32)6-9-34(21-44-34)27(32)17-25(38-29-5-3-4-10-35-29)24-16-23(45-30(24)42)15-22-18-36-31(37-19-22)39-11-13-43-14-12-39/h3-5,10,15-16,18-19,25-28,40-41H,6-9,11-14,17,20-21H2,1-2H3,(H,35,38)/b23-15+/t25?,26?,27?,28-,32+,33+,34?/m1/s1
InChIKeyCTEFIDZCTBRXQX-UMGFHSIPSA-N
MW617.75 g/mol
LogP3.36
Rot. Bonds8

About (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122253) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-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,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
PubChem CID118122253
Molecular FormulaC34H43N5O6
Molecular Weight617.75 g/mol
Exact Mass617.32
IUPAC Name(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C34H43N5O6/c1-32-8-7-28(41)33(2,20-40)26(32)6-9-34(21-44-34)27(32)17-25(38-29-5-3-4-10-35-29)24-16-23(45-30(24)42)15-22-18-36-31(37-19-22)39-11-13-43-14-12-39/h3-5,10,15-16,18-19,25-28,40-41H,6-9,11-14,17,20-21H2,1-2H3,(H,35,38)/b23-15+/t25?,26?,27?,28-,32+,33+,34?/m1/s1
InChIKeyCTEFIDZCTBRXQX-UMGFHSIPSA-N
XLogP3.36
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-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,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-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,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (CID 118122253) is (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-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,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-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,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O.
What is the InChIKey of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is CTEFIDZCTBRXQX-UMGFHSIPSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-32-8-7-28(41)33(2,20-40)26(32)6-9-34(21-44-34)27(32)17-25(38-29-5-3-4-10-35-29)24-16-23(45-30(24)42)15-22-18-36-31(37-19-22)39-11-13-43-14-12-39/h3-5,10,15-16,18-19,25-28,40-41H,6-9,11-14,17,20-21H2,1-2H3,(H,35,38)/b23-15+/t25?,26?,27?,28-,32+,33+,34?/m1/s1.
What are the key properties of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 617.75 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).