5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one

C34H44N6O7 — CID 118122258

About 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one

5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one (PubChem CID 118122258) has the molecular formula C34H44N6O7 and a molecular weight of 648.76 g/mol. Its IUPAC name is 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one
• PubChem CID: 118122258
• Molecular Formula: C34H44N6O7
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one
• SMILES: C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)[nH]c2=O)OC1=O
• InChI: InChI=1S/C34H44N6O7/c1-32-7-6-27(42)33(2,18-41)24(32)16-26(40-9-11-45-12-10-40)34(19-46-34)25(32)15-23(38-28-5-3-4-8-36-28)22-14-21(47-30(22)44)13-20-17-37-31(35)39-29(20)43/h3-5,8,13-14,17,23-27,41-42H,6-7,9-12,15-16,18-19H2,1-2H3,(H,36,38)(H3,35,37,39,43)/b21-13+/t23?,24?,25?,26?,27-,32+,33+,34?/m1/s1
• InChIKey: LOZAYMFMFVIZIJ-VOUDCQOHSA-N
• XLogP: 1.71
• TPSA: 188.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one?

The IUPAC name of 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one (CID 118122258) is 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one?

The canonical SMILES for 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)[nH]c2=O)OC1=O.

What is the InChIKey of 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one?

The InChIKey is LOZAYMFMFVIZIJ-VOUDCQOHSA-N. The full InChI is InChI=1S/C34H44N6O7/c1-32-7-6-27(42)33(2,18-41)24(32)16-26(40-9-11-45-12-10-40)34(19-46-34)25(32)15-23(38-28-5-3-4-8-36-28)22-14-21(47-30(22)44)13-20-17-37-31(35)39-29(20)43/h3-5,8,13-14,17,23-27,41-42H,6-7,9-12,15-16,18-19H2,1-2H3,(H,36,38)(H3,35,37,39,43)/b21-13+/t23?,24?,25?,26?,27-,32+,33+,34?/m1/s1.

What are the key properties of 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one?

5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one has a molecular weight of 648.76 g/mol, XLogP of 1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[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]methyl]-2-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 118122258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).