1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C30H31ClF6N6O6 — CID 86636346

IUPAC1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29ClN6O2.2C2HF3O2/c1-17(34)33-9-6-18(7-10-33)8-11-35-24-5-4-21-13-20(24)3-2-19-12-22(15-28-14-19)31-26-29-16-23(27)25(30-21)32-26;2*3-2(4,5)1(6)7/h4-5,12-16,18H,2-3,6-11H2,1H3,(H2,29,30,31,32);2*(H,6,7)
InChIKeyVDDBLAOXXLVVER-UHFFFAOYSA-N
MW721.06 g/mol
LogP6.40
Rot. Bonds4

About 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636346) has the molecular formula C30H31ClF6N6O6 and a molecular weight of 721.06 g/mol. Its IUPAC name is 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636346
Molecular FormulaC30H31ClF6N6O6
Molecular Weight721.06 g/mol
Exact Mass720.19
IUPAC Name1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29ClN6O2.2C2HF3O2/c1-17(34)33-9-6-18(7-10-33)8-11-35-24-5-4-21-13-20(24)3-2-19-12-22(15-28-14-19)31-26-29-16-23(27)25(30-21)32-26;2*3-2(4,5)1(6)7/h4-5,12-16,18H,2-3,6-11H2,1H3,(H2,29,30,31,32);2*(H,6,7)
InChIKeyVDDBLAOXXLVVER-UHFFFAOYSA-N
XLogP6.40
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.06
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 86636346) is 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VDDBLAOXXLVVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2.2C2HF3O2/c1-17(34)33-9-6-18(7-10-33)8-11-35-24-5-4-21-13-20(24)3-2-19-12-22(15-28-14-19)31-26-29-16-23(27)25(30-21)32-26;2*3-2(4,5)1(6)7/h4-5,12-16,18H,2-3,6-11H2,1H3,(H2,29,30,31,32);2*(H,6,7).
What are the key properties of 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 721.06 g/mol, XLogP of 6.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).