tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine

C57H89FN8O7 — CID 176581635

About tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine

tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine (PubChem CID 176581635) has the molecular formula C57H89FN8O7 and a molecular weight of 1017.39 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine
• PubChem CID: 176581635
• Molecular Formula: C57H89FN8O7
• Molecular Weight: 1017.39 g/mol
• Exact Mass: 1016.68
• IUPAC Name: tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine
• SMILES: C.C1CC(OC2CCNCC2)CCN1.C=C/C=C\C=C.CC.CCN(CCC(C)OC1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H51FN6O6.C10H20N2O.C6H8.C2H6.CH4/c1-6-43(37(49)51-38(3,4)5)18-13-26(2)50-28-14-16-42(17-15-28)25-34(46)44-19-21-45(22-20-44)36(48)31-23-27(11-12-32(31)39)24-33-29-9-7-8-10-30(29)35(47)41-40-33;1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;1-3-5-6-4-2;1-2;/h7-12,23,26,28H,6,13-22,24-25H2,1-5H3,(H,41,47);9-12H,1-8H2;3-6H,1-2H2;1-2H3;1H4/b;;6-5-
• InChIKey: YRRIRAAQKFLOKY-VMNAYSSKSA-N
• XLogP: 8.54
• TPSA: 161.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.39
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine?

The IUPAC name of tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine (CID 176581635) is tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine.

What is the SMILES notation for tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine?

The canonical SMILES for tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine is C.C1CC(OC2CCNCC2)CCN1.C=C/C=C\C=C.CC.CCN(CCC(C)OC1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine?

The InChIKey is YRRIRAAQKFLOKY-VMNAYSSKSA-N. The full InChI is InChI=1S/C38H51FN6O6.C10H20N2O.C6H8.C2H6.CH4/c1-6-43(37(49)51-38(3,4)5)18-13-26(2)50-28-14-16-42(17-15-28)25-34(46)44-19-21-45(22-20-44)36(48)31-23-27(11-12-32(31)39)24-33-29-9-7-8-10-30(29)35(47)41-40-33;1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;1-3-5-6-4-2;1-2;/h7-12,23,26,28H,6,13-22,24-25H2,1-5H3,(H,41,47);9-12H,1-8H2;3-6H,1-2H2;1-2H3;1H4/b;;6-5-;;.

What are the key properties of tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine?

tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine has a molecular weight of 1017.39 g/mol, XLogP of 8.54, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[3-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxybutyl]carbamate;ethane;(3Z)-hexa-1,3,5-triene;methane;4-piperidin-4-yloxypiperidine is sourced from PubChem (CID 176581635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).