2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

C18H24N4O3S — CID 155519769

IUPAC2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12
InChIInChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1
InChIKeyXGVDTEWKYAYOAZ-CQSZACIVSA-N
MW376.48 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 155519769) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID155519769
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12
InChIInChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1
InChIKeyXGVDTEWKYAYOAZ-CQSZACIVSA-N
XLogP1.11
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
CID 70272422
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 22121928
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
[1-(4-chloroisoquinolin-5-yl)sulfonylpiperidin-2-yl]methanamine
CID 67243949

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 155519769) is 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12.
What is the InChIKey of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is XGVDTEWKYAYOAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 376.48 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155519769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).