1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)

C30H29ClF9N7O7 — CID 86636342

IUPAC1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC(Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN7O.3C2HF3O2/c1-15(33)32-8-6-18(7-9-32)28-22-5-4-19-11-17(22)3-2-16-10-20(13-26-12-16)30-24-27-14-21(25)23(29-19)31-24;3*3-2(4,5)1(6)7/h4-5,10-14,18,28H,2-3,6-9H2,1H3,(H2,27,29,30,31);3*(H,6,7)
InChIKeyKZTLGWPQKYWDNE-UHFFFAOYSA-N
MW806.04 g/mol
LogP6.43
Rot. Bonds2

About 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)

1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86636342) has the molecular formula C30H29ClF9N7O7 and a molecular weight of 806.04 g/mol. Its IUPAC name is 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID86636342
Molecular FormulaC30H29ClF9N7O7
Molecular Weight806.04 g/mol
Exact Mass805.17
IUPAC Name1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC(Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN7O.3C2HF3O2/c1-15(33)32-8-6-18(7-9-32)28-22-5-4-19-11-17(22)3-2-16-10-20(13-26-12-16)30-24-27-14-21(25)23(29-19)31-24;3*3-2(4,5)1(6)7/h4-5,10-14,18,28H,2-3,6-9H2,1H3,(H2,27,29,30,31);3*(H,6,7)
InChIKeyKZTLGWPQKYWDNE-UHFFFAOYSA-N
XLogP6.43
TPSA206.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.04
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) (CID 86636342) is 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) is CC(=O)N1CCC(Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KZTLGWPQKYWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O.3C2HF3O2/c1-15(33)32-8-6-18(7-9-32)28-22-5-4-19-11-17(22)3-2-16-10-20(13-26-12-16)30-24-27-14-21(25)23(29-19)31-24;3*3-2(4,5)1(6)7/h4-5,10-14,18,28H,2-3,6-9H2,1H3,(H2,27,29,30,31);3*(H,6,7).
What are the key properties of 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 806.04 g/mol, XLogP of 6.43, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(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)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).