2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

C50H59N5O5 — CID 170728984

About 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (PubChem CID 170728984) has the molecular formula C50H59N5O5 and a molecular weight of 810.05 g/mol. Its IUPAC name is 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
• PubChem CID: 170728984
• Molecular Formula: C50H59N5O5
• Molecular Weight: 810.05 g/mol
• Exact Mass: 809.45
• IUPAC Name: 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
• SMILES: C=C1CC[C@H](NC(=O)c2ccc3c(n2)OCC(CC)N3CCCC[C@@H]2COC3(CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)C2)C(=O)N1
• InChI: InChI=1S/C50H59N5O5/c1-3-38-32-59-49-45(23-22-44(53-49)48(58)52-43-21-12-33(2)51-47(43)57)55(38)26-8-7-9-34-30-50(60-31-34)24-27-54(28-25-50)39-16-13-36(14-17-39)46-41(35-10-5-4-6-11-35)19-15-37-29-40(56)18-20-42(37)46/h4-6,10-11,13-14,16-18,20,22-23,29,34,38,41,43,46,56H,2-3,7-9,12,15,19,21,24-28,30-32H2,1H3,(H,51,57)(H,52,58)/t34-,38?,41?,43-,46?/m0/s1
• InChIKey: WYVYRDOXDYNWTO-DJXAYWOUSA-N
• XLogP: 8.39
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.05
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

The IUPAC name of 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (CID 170728984) is 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.

What is the SMILES notation for 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

The canonical SMILES for 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is C=C1CC[C@H](NC(=O)c2ccc3c(n2)OCC(CC)N3CCCC[C@@H]2COC3(CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)C2)C(=O)N1.

What is the InChIKey of 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

The InChIKey is WYVYRDOXDYNWTO-DJXAYWOUSA-N. The full InChI is InChI=1S/C50H59N5O5/c1-3-38-32-59-49-45(23-22-44(53-49)48(58)52-43-21-12-33(2)51-47(43)57)55(38)26-8-7-9-34-30-50(60-31-34)24-27-54(28-25-50)39-16-13-36(14-17-39)46-41(35-10-5-4-6-11-35)19-15-37-29-40(56)18-20-42(37)46/h4-6,10-11,13-14,16-18,20,22-23,29,34,38,41,43,46,56H,2-3,7-9,12,15,19,21,24-28,30-32H2,1H3,(H,51,57)(H,52,58)/t34-,38?,41?,43-,46?/m0/s1.

What are the key properties of 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 810.05 g/mol, XLogP of 8.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[(3S)-8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butyl]-N-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 170728984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).