1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C21H26N4O3S — CID 3237881

IUPAC1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C21H26N4O3S/c1-2-21(26)25-11-5-6-17-16-18(8-9-19(17)25)29(27,28)24-14-12-23(13-15-24)20-7-3-4-10-22-20/h3-4,7-10,16H,2,5-6,11-15H2,1H3
InChIKeyNKAVWUVAWXQEAH-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.28
Rot. Bonds4

About 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 3237881) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID3237881
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C21H26N4O3S/c1-2-21(26)25-11-5-6-17-16-18(8-9-19(17)25)29(27,28)24-14-12-23(13-15-24)20-7-3-4-10-22-20/h3-4,7-10,16H,2,5-6,11-15H2,1H3
InChIKeyNKAVWUVAWXQEAH-UHFFFAOYSA-N
XLogP2.28
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 3237881) is 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21.
What is the InChIKey of 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is NKAVWUVAWXQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-2-21(26)25-11-5-6-17-16-18(8-9-19(17)25)29(27,28)24-14-12-23(13-15-24)20-7-3-4-10-22-20/h3-4,7-10,16H,2,5-6,11-15H2,1H3.
What are the key properties of 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 3237881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).