ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide

C48H81N9O6 — CID 177324476

About ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide

ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 177324476) has the molecular formula C48H81N9O6 and a molecular weight of 880.23 g/mol. Its IUPAC name is ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 177324476
• Molecular Formula: C48H81N9O6
• Molecular Weight: 880.23 g/mol
• Exact Mass: 879.63
• IUPAC Name: ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
• SMILES: C=C/C=C(\C(=C)O)c1cc2c(nn1)N(C(=C)C)CC1CN(CC3CCN(CCOc4cc(C(C(=O)N5CC(O)CC5C(=O)NC)C(C)C)on4)CC3)CCN21.CC.CC.CC.CC
• InChI: InChI=1S/C40H57N9O6.4C2H6/c1-8-9-31(27(6)50)32-19-33-38(43-42-32)48(26(4)5)23-29-22-46(14-15-47(29)33)21-28-10-12-45(13-11-28)16-17-54-36-20-35(55-44-36)37(25(2)3)40(53)49-24-30(51)18-34(49)39(52)41-7;4*1-2/h8-9,19-20,25,28-30,34,37,50-51H,1,4,6,10-18,21-24H2,2-3,5,7H3,(H,41,52);4*1-2H3/b31-9+
• InChIKey: KUAQSXKAMACVGW-BLQMEOAVSA-N
• XLogP: 7.29
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.23
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide (CID 177324476) is ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide is C=C/C=C(\C(=C)O)c1cc2c(nn1)N(C(=C)C)CC1CN(CC3CCN(CCOc4cc(C(C(=O)N5CC(O)CC5C(=O)NC)C(C)C)on4)CC3)CCN21.CC.CC.CC.CC.

What is the InChIKey of ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is KUAQSXKAMACVGW-BLQMEOAVSA-N. The full InChI is InChI=1S/C40H57N9O6.4C2H6/c1-8-9-31(27(6)50)32-19-33-38(43-42-32)48(26(4)5)23-29-22-46(14-15-47(29)33)21-28-10-12-45(13-11-28)16-17-54-36-20-35(55-44-36)37(25(2)3)40(53)49-24-30(51)18-34(49)39(52)41-7;4*1-2/h8-9,19-20,25,28-30,34,37,50-51H,1,4,6,10-18,21-24H2,2-3,5,7H3,(H,41,52);4*1-2H3/b31-9+;;;;.

What are the key properties of ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?

ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 880.23 g/mol, XLogP of 7.29, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-hydroxy-1-[2-[3-[2-[4-[[4-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 177324476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).