4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H32ClF6N7O5 — CID 158936699

About 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158936699) has the molecular formula C34H32ClF6N7O5 and a molecular weight of 768.12 g/mol. Its IUPAC name is 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 158936699
• Molecular Formula: C34H32ClF6N7O5
• Molecular Weight: 768.12 g/mol
• Exact Mass: 767.21
• IUPAC Name: 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(NCc1ccco1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
• InChI: InChI=1S/C30H32ClN7O3.C4F6O2/c31-26-19-33-29-36-24-14-21(16-32-17-24)3-4-22-15-23(35-28(26)37-29)5-6-27(22)41-13-9-20-7-10-38(11-8-20)30(39)34-18-25-2-1-12-40-25;5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-6,12,14-17,19-20H,3-4,7-11,13,18H2,(H,34,39)(H2,33,35,36,37)
• InChIKey: JJSUQSYDTPGBPC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 151.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158936699) is 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(NCc1ccco1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.

What is the InChIKey of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is JJSUQSYDTPGBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3.C4F6O2/c31-26-19-33-29-36-24-14-21(16-32-17-24)3-4-22-15-23(35-28(26)37-29)5-6-27(22)41-13-9-20-7-10-38(11-8-20)30(39)34-18-25-2-1-12-40-25;5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-6,12,14-17,19-20H,3-4,7-11,13,18H2,(H,34,39)(H2,33,35,36,37);.

What are the key properties of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 768.12 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158936699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).