1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O5 — CID 118746634

IUPAC1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.2C2HF3O2/c1-21(2)8-9-23-17-6-5-16(10-15(17)4-7-18(23)24)19-11-14-12-20-22(3)13-14;2*3-2(4,5)1(6)7/h4,7,12-13,16,19H,5-6,8-11H2,1-3H3;2*(H,6,7)
InChIKeyQBDGUPYJMYOYSR-UHFFFAOYSA-N
MW557.49 g/mol
LogP2.06
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746634) has the molecular formula C22H29F6N5O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746634
Molecular FormulaC22H29F6N5O5
Molecular Weight557.49 g/mol
Exact Mass557.21
IUPAC Name1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.2C2HF3O2/c1-21(2)8-9-23-17-6-5-16(10-15(17)4-7-18(23)24)19-11-14-12-20-22(3)13-14;2*3-2(4,5)1(6)7/h4,7,12-13,16,19H,5-6,8-11H2,1-3H3;2*(H,6,7)
InChIKeyQBDGUPYJMYOYSR-UHFFFAOYSA-N
XLogP2.06
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118746634) is 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCn1c2c(ccc1=O)CC(NCc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QBDGUPYJMYOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.2C2HF3O2/c1-21(2)8-9-23-17-6-5-16(10-15(17)4-7-18(23)24)19-11-14-12-20-22(3)13-14;2*3-2(4,5)1(6)7/h4,7,12-13,16,19H,5-6,8-11H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).