1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)

C20H29F6N3O5 — CID 118745777

IUPAC1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC1CCc2c(ccc(=O)n2CCN(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.2C2HF3O2/c1-12(2)17-14-6-7-15-13(11-14)5-8-16(20)19(15)10-9-18(3)4;2*3-2(4,5)1(6)7/h5,8,12,14,17H,6-7,9-11H2,1-4H3;2*(H,6,7)
InChIKeyVQTGFYVDINQXCK-UHFFFAOYSA-N
MW505.46 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745777) has the molecular formula C20H29F6N3O5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745777
Molecular FormulaC20H29F6N3O5
Molecular Weight505.46 g/mol
Exact Mass505.20
IUPAC Name1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC1CCc2c(ccc(=O)n2CCN(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.2C2HF3O2/c1-12(2)17-14-6-7-15-13(11-14)5-8-16(20)19(15)10-9-18(3)4;2*3-2(4,5)1(6)7/h5,8,12,14,17H,6-7,9-11H2,1-4H3;2*(H,6,7)
InChIKeyVQTGFYVDINQXCK-UHFFFAOYSA-N
XLogP2.53
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745777) is 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is CC(C)NC1CCc2c(ccc(=O)n2CCN(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VQTGFYVDINQXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.2C2HF3O2/c1-12(2)17-14-6-7-15-13(11-14)5-8-16(20)19(15)10-9-18(3)4;2*3-2(4,5)1(6)7/h5,8,12,14,17H,6-7,9-11H2,1-4H3;2*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-6-(propan-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).