1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione

C21H29N3O3 — CID 167922647

IUPAC1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione
SMILESCC1(C)CN(C(=O)CCC(=O)c2ccc3c(c2)CCC(=O)N3)CC(C)(C)N1
InChIInChI=1S/C21H29N3O3/c1-20(2)12-24(13-21(3,4)23-20)19(27)10-8-17(25)15-5-7-16-14(11-15)6-9-18(26)22-16/h5,7,11,23H,6,8-10,12-13H2,1-4H3,(H,22,26)
InChIKeyLBAIEVARRMNPBF-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.52
Rot. Bonds4

About 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione

1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione (PubChem CID 167922647) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione
PubChem CID167922647
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione
SMILESCC1(C)CN(C(=O)CCC(=O)c2ccc3c(c2)CCC(=O)N3)CC(C)(C)N1
InChIInChI=1S/C21H29N3O3/c1-20(2)12-24(13-21(3,4)23-20)19(27)10-8-17(25)15-5-7-16-14(11-15)6-9-18(26)22-16/h5,7,11,23H,6,8-10,12-13H2,1-4H3,(H,22,26)
InChIKeyLBAIEVARRMNPBF-UHFFFAOYSA-N
XLogP2.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperazin-1-yl)-4-(2-oxo-1,3-dihydroindol-5-yl)butane-1,4-dione
CID 110344805
6-(4-butanoylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110800015
6-[2-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 167855339
6-(3-amino-3-methylbutanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 116915723
6-(3-aminobutanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 116915592
6-(2-phenylsulfanylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 2801269
ethyl 4-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate
CID 13136738
2-[[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]acetic acid
CID 82485450
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
ethyl 4-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate;hydrochloride
CID 13136739
6-(2-pyrimidin-2-ylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 116833046
N-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103728105

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione (CID 167922647) is 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione is CC1(C)CN(C(=O)CCC(=O)c2ccc3c(c2)CCC(=O)N3)CC(C)(C)N1.
What is the InChIKey of 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is LBAIEVARRMNPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2)12-24(13-21(3,4)23-20)19(27)10-8-17(25)15-5-7-16-14(11-15)6-9-18(26)22-16/h5,7,11,23H,6,8-10,12-13H2,1-4H3,(H,22,26).
What are the key properties of 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione?
1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 371.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(3,3,5,5-tetramethylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 167922647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).