6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid

C25H26ClF3N6O2 — CID 56946618

IUPAC6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClN6.C2HF3O2/c1-29-9-11-30(12-10-29)21-8-7-19-14-17(21)6-5-16-3-2-4-18(13-16)26-22-20(24)15-25-23(27-19)28-22;3-2(4,5)1(6)7/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H2,25,26,27,28);(H,6,7)
InChIKeyNHGXFLXXIPBHQP-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.10
Rot. Bonds1

About 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid

6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid (PubChem CID 56946618) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
PubChem CID56946618
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC Name6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClN6.C2HF3O2/c1-29-9-11-30(12-10-29)21-8-7-19-14-17(21)6-5-16-3-2-4-18(13-16)26-22-20(24)15-25-23(27-19)28-22;3-2(4,5)1(6)7/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H2,25,26,27,28);(H,6,7)
InChIKeyNHGXFLXXIPBHQP-UHFFFAOYSA-N
XLogP5.10
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid (CID 56946618) is 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid?
The InChIKey is NHGXFLXXIPBHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6.C2HF3O2/c1-29-9-11-30(12-10-29)21-8-7-19-14-17(21)6-5-16-3-2-4-18(13-16)26-22-20(24)15-25-23(27-19)28-22;3-2(4,5)1(6)7/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H2,25,26,27,28);(H,6,7).
What are the key properties of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid?
6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid has a molecular weight of 534.97 g/mol, XLogP of 5.10, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56946618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).