1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C27H31N5O5S — CID 121060712

IUPAC1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(OC)c(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCN5C(C)=O)CC3)nn2)c1
InChIInChI=1S/C27H31N5O5S/c1-19(33)32-12-4-5-20-17-22(7-9-25(20)32)38(34,35)31-15-13-30(14-16-31)27-11-8-24(28-29-27)23-18-21(36-2)6-10-26(23)37-3/h6-11,17-18H,4-5,12-16H2,1-3H3
InChIKeyARKDDNQBLZQXFQ-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.97
Rot. Bonds6

About 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 121060712) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID121060712
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Name1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(OC)c(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCN5C(C)=O)CC3)nn2)c1
InChIInChI=1S/C27H31N5O5S/c1-19(33)32-12-4-5-20-17-22(7-9-25(20)32)38(34,35)31-15-13-30(14-16-31)27-11-8-24(28-29-27)23-18-21(36-2)6-10-26(23)37-3/h6-11,17-18H,4-5,12-16H2,1-3H3
InChIKeyARKDDNQBLZQXFQ-UHFFFAOYSA-N
XLogP2.97
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 122279785
1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 3241021
2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 121060868
1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-[5-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 121065235
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
CID 3242464
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
1-[2-methyl-5-[4-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 121060876
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2-chloro-4,6-dimethoxyphenyl)piperidine-4-carboxamide
CID 46361849
1-(2,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 5000474
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 121060712) is 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccc(OC)c(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCN5C(C)=O)CC3)nn2)c1.
What is the InChIKey of 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is ARKDDNQBLZQXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-19(33)32-12-4-5-20-17-22(7-9-25(20)32)38(34,35)31-15-13-30(14-16-31)27-11-8-24(28-29-27)23-18-21(36-2)6-10-26(23)37-3/h6-11,17-18H,4-5,12-16H2,1-3H3.
What are the key properties of 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 537.64 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 121060712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).