ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C42H65N9O4 — CID 170613832

About ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 170613832) has the molecular formula C42H65N9O4 and a molecular weight of 760.04 g/mol. Its IUPAC name is ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 170613832
• Molecular Formula: C42H65N9O4
• Molecular Weight: 760.04 g/mol
• Exact Mass: 759.52
• IUPAC Name: ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: C/C=C(C(\O)=C/CC)/c1cc2c(nn1)NCC1CN(CC3CCN(C4CCN(C5CCN(c6cc(C(C(=O)OCC)C(C)C)on6)CC5)CC4)CC3)CCN21
• InChI: InChI=1S/C42H65N9O4/c1-6-9-37(52)34(7-2)35-24-36-41(45-44-35)43-26-33-28-47(22-23-51(33)36)27-30-10-16-48(17-11-30)31-12-18-49(19-13-31)32-14-20-50(21-15-32)39-25-38(55-46-39)40(29(4)5)42(53)54-8-3/h7,9,24-25,29-33,40,52H,6,8,10-23,26-28H2,1-5H3,(H,43,45)/b34-7-,37-9+
• InChIKey: JDDYEIWAEZSUPK-VMOMXXLESA-N
• XLogP: 5.78
• TPSA: 126.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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 ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The IUPAC name of ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 170613832) is ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

What is the SMILES notation for ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The canonical SMILES for ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is C/C=C(C(\O)=C/CC)/c1cc2c(nn1)NCC1CN(CC3CCN(C4CCN(C5CCN(c6cc(C(C(=O)OCC)C(C)C)on6)CC5)CC4)CC3)CCN21.

What is the InChIKey of ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The InChIKey is JDDYEIWAEZSUPK-VMOMXXLESA-N. The full InChI is InChI=1S/C42H65N9O4/c1-6-9-37(52)34(7-2)35-24-36-41(45-44-35)43-26-33-28-47(22-23-51(33)36)27-30-10-16-48(17-11-30)31-12-18-49(19-13-31)32-14-20-50(21-15-32)39-25-38(55-46-39)40(29(4)5)42(53)54-8-3/h7,9,24-25,29-33,40,52H,6,8,10-23,26-28H2,1-5H3,(H,43,45)/b34-7-,37-9+.

What are the key properties of ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 760.04 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[4-[4-[[4-[(2Z,4E)-4-hydroxyhepta-2,4-dien-3-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 170613832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).