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

C35H45N5O6 — CID 118122257

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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (PubChem CID 118122257) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 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-[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-dimethylspiro[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: 118122257
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• 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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• SMILES: C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O
• InChI: InChI=1S/C35H45N5O6/c1-33-10-9-29(43)34(2,20-42)27(33)8-11-35(21-45-35)28(33)16-26(39-30-7-3-4-12-36-30)25-15-24(46-31(25)44)14-22-17-37-32(38-18-22)40-13-5-6-23(40)19-41/h3-4,7,12,14-15,17-18,23,26-29,41-43H,5-6,8-11,13,16,19-21H2,1-2H3,(H,36,39)/b24-14+/t23?,26?,27?,28?,29-,33+,34+,35?/m1/s1
• InChIKey: HXEPUPFATUUNQH-DASKJTTMSA-N
• XLogP: 3.48
• TPSA: 153.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-dimethylspiro[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-dimethylspiro[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 118122257) 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-[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-dimethylspiro[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-dimethylspiro[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)C1CCC1(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-dimethylspiro[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 HXEPUPFATUUNQH-DASKJTTMSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-33-10-9-29(43)34(2,20-42)27(33)8-11-35(21-45-35)28(33)16-26(39-30-7-3-4-12-36-30)25-15-24(46-31(25)44)14-22-17-37-32(38-18-22)40-13-5-6-23(40)19-41/h3-4,7,12,14-15,17-18,23,26-29,41-43H,5-6,8-11,13,16,19-21H2,1-2H3,(H,36,39)/b24-14+/t23?,26?,27?,28?,29-,33+,34+,35?/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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one has a molecular weight of 631.77 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is sourced from PubChem (CID 118122257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).