6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)

C30H30ClF9N6O7 — CID 86636347

IUPAC6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)
SMILESClc1cnc2nc1Nc1ccc(OCCC3CCNCC3)c(c1)CCc1cncc(c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27ClN6O.3C2HF3O2/c25-21-15-28-24-30-20-11-17(13-27-14-20)1-2-18-12-19(29-23(21)31-24)3-4-22(18)32-10-7-16-5-8-26-9-6-16;3*3-2(4,5)1(6)7/h3-4,11-16,26H,1-2,5-10H2,(H2,28,29,30,31);3*(H,6,7)
InChIKeyRFHUVTLAAVWYIR-UHFFFAOYSA-N
MW793.04 g/mol
LogP6.78
Rot. Bonds4

About 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)

6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86636347) has the molecular formula C30H30ClF9N6O7 and a molecular weight of 793.04 g/mol. Its IUPAC name is 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)
PubChem CID86636347
Molecular FormulaC30H30ClF9N6O7
Molecular Weight793.04 g/mol
Exact Mass792.17
IUPAC Name6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)
SMILESClc1cnc2nc1Nc1ccc(OCCC3CCNCC3)c(c1)CCc1cncc(c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27ClN6O.3C2HF3O2/c25-21-15-28-24-30-20-11-17(13-27-14-20)1-2-18-12-19(29-23(21)31-24)3-4-22(18)32-10-7-16-5-8-26-9-6-16;3*3-2(4,5)1(6)7/h3-4,11-16,26H,1-2,5-10H2,(H2,28,29,30,31);3*(H,6,7)
InChIKeyRFHUVTLAAVWYIR-UHFFFAOYSA-N
XLogP6.78
TPSA195.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 56.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid) (CID 86636347) is 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid) is Clc1cnc2nc1Nc1ccc(OCCC3CCNCC3)c(c1)CCc1cncc(c1)N2.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 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RFHUVTLAAVWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O.3C2HF3O2/c25-21-15-28-24-30-20-11-17(13-27-14-20)1-2-18-12-19(29-23(21)31-24)3-4-22(18)32-10-7-16-5-8-26-9-6-16;3*3-2(4,5)1(6)7/h3-4,11-16,26H,1-2,5-10H2,(H2,28,29,30,31);3*(H,6,7).
What are the key properties of 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid)?
6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 793.04 g/mol, XLogP of 6.78, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-(2-piperidin-4-ylethoxy)-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-nonaene;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).