[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone

C34H39N3O6S — CID 166185301

IUPAC[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C34H39N3O6S/c1-20-21(2)23(4)33(24(5)22(20)3)44(39,40)37-15-13-36(14-16-37)34(38)27-19-29(35-28-12-10-9-11-26(27)28)25-17-30(41-6)32(43-8)31(18-25)42-7/h9-12,17-19H,13-16H2,1-8H3
InChIKeyQCRQHACDCBWGEO-UHFFFAOYSA-N
MW617.77 g/mol
LogP5.62
Rot. Bonds7

About [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone

[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 166185301) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
PubChem CID166185301
Molecular FormulaC34H39N3O6S
Molecular Weight617.77 g/mol
Exact Mass617.26
IUPAC Name[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C34H39N3O6S/c1-20-21(2)23(4)33(24(5)22(20)3)44(39,40)37-15-13-36(14-16-37)34(38)27-19-29(35-28-12-10-9-11-26(27)28)25-17-30(41-6)32(43-8)31(18-25)42-7/h9-12,17-19H,13-16H2,1-8H3
InChIKeyQCRQHACDCBWGEO-UHFFFAOYSA-N
XLogP5.62
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]piperidine-4-carboxamide
CID 55469276
[4-(benzenesulfonyl)piperazin-1-yl]-[2-(5-methylfuran-2-yl)quinolin-4-yl]methanone
CID 1261213
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4259485
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 119416604
[2-(4-fluorophenyl)quinolin-4-yl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 55614291
[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 143490050
N,N-diethyl-4-(2-phenylquinoline-4-carbonyl)piperazine-1-sulfonamide
CID 24584448
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4535152
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 4807266
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone (CID 166185301) is [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone is COc1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is QCRQHACDCBWGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-20-21(2)23(4)33(24(5)22(20)3)44(39,40)37-15-13-36(14-16-37)34(38)27-19-29(35-28-12-10-9-11-26(27)28)25-17-30(41-6)32(43-8)31(18-25)42-7/h9-12,17-19H,13-16H2,1-8H3.
What are the key properties of [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 617.77 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 166185301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).