[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C31H33N3O3S — CID 148989727

IUPAC[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCc1cc(C)cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C31H33N3O3S/c1-23-18-24(2)20-26(19-23)21-33-14-5-15-34(17-16-33)31(35)28-11-9-25(10-12-28)22-38(36,37)29-8-3-6-27-7-4-13-32-30(27)29/h3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3
InChIKeyPXLPUGBPSCSPBS-UHFFFAOYSA-N
MW527.69 g/mol
LogP5.17
Rot. Bonds6

About [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 148989727) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID148989727
Molecular FormulaC31H33N3O3S
Molecular Weight527.69 g/mol
Exact Mass527.22
IUPAC Name[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCc1cc(C)cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C31H33N3O3S/c1-23-18-24(2)20-26(19-23)21-33-14-5-15-34(17-16-33)31(35)28-11-9-25(10-12-28)22-38(36,37)29-8-3-6-27-7-4-13-32-30(27)29/h3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3
InChIKeyPXLPUGBPSCSPBS-UHFFFAOYSA-N
XLogP5.17
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149221792
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946
N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129043245
[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[4-(4-ethylsulfanylphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147841218

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 148989727) is [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is Cc1cc(C)cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is PXLPUGBPSCSPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-23-18-24(2)20-26(19-23)21-33-14-5-15-34(17-16-33)31(35)28-11-9-25(10-12-28)22-38(36,37)29-8-3-6-27-7-4-13-32-30(27)29/h3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3.
What are the key properties of [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 527.69 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 148989727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).