6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid

C24H34F3N5O4 — CID 118607331

IUPAC6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N5O2.C2HF3O2/c1-25-7-5-16(6-8-25)23-19-15-22(27-11-9-26(2)10-12-27)24-18-14-21(29-4)20(28-3)13-17(18)19;3-2(4,5)1(6)7/h13-16H,5-12H2,1-4H3,(H,23,24);(H,6,7)
InChIKeyHKDCSZZXFUCCGT-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.14
Rot. Bonds5

About 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid

6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118607331) has the molecular formula C24H34F3N5O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118607331
Molecular FormulaC24H34F3N5O4
Molecular Weight513.56 g/mol
Exact Mass513.26
IUPAC Name6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N5O2.C2HF3O2/c1-25-7-5-16(6-8-25)23-19-15-22(27-11-9-26(2)10-12-27)24-18-14-21(29-4)20(28-3)13-17(18)19;3-2(4,5)1(6)7/h13-16H,5-12H2,1-4H3,(H,23,24);(H,6,7)
InChIKeyHKDCSZZXFUCCGT-UHFFFAOYSA-N
XLogP3.14
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid (CID 118607331) is 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(C)CC3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HKDCSZZXFUCCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.C2HF3O2/c1-25-7-5-16(6-8-25)23-19-15-22(27-11-9-26(2)10-12-27)24-18-14-21(29-4)20(28-3)13-17(18)19;3-2(4,5)1(6)7/h13-16H,5-12H2,1-4H3,(H,23,24);(H,6,7).
What are the key properties of 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 513.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118607331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).