(5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

C39H52N6O7 — CID 118122449

About (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

(5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (PubChem CID 118122449) has the molecular formula C39H52N6O7 and a molecular weight of 716.88 g/mol. Its IUPAC name is (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• PubChem CID: 118122449
• Molecular Formula: C39H52N6O7
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.39
• IUPAC Name: (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• SMILES: C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O
• InChI: InChI=1S/C39H52N6O7/c1-37-9-8-33(48)38(2,23-47)30(37)19-32(44-12-14-50-15-13-44)39(24-51-39)31(37)18-29(43-34-7-3-4-10-40-34)28-17-27(52-35(28)49)16-25-20-41-36(42-21-25)45-11-5-6-26(45)22-46/h3-4,7,10,16-17,20-21,26,29-33,46-48H,5-6,8-9,11-15,18-19,22-24H2,1-2H3,(H,40,43)/b27-16+/t26?,29?,30?,31?,32?,33-,37+,38+,39?/m1/s1
• InChIKey: ZUUNKNINPRHZMN-JVYFZVQOSA-N
• XLogP: 2.79
• TPSA: 165.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

The IUPAC name of (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (CID 118122449) is (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O.

What is the InChIKey of (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

The InChIKey is ZUUNKNINPRHZMN-JVYFZVQOSA-N. The full InChI is InChI=1S/C39H52N6O7/c1-37-9-8-33(48)38(2,23-47)30(37)19-32(44-12-14-50-15-13-44)39(24-51-39)31(37)18-29(43-34-7-3-4-10-40-34)28-17-27(52-35(28)49)16-25-20-41-36(42-21-25)45-11-5-6-26(45)22-46/h3-4,7,10,16-17,20-21,26,29-33,46-48H,5-6,8-9,11-15,18-19,22-24H2,1-2H3,(H,40,43)/b27-16+/t26?,29?,30?,31?,32?,33-,37+,38+,39?/m1/s1.

What are the key properties of (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

(5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one has a molecular weight of 716.88 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is sourced from PubChem (CID 118122449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).