2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

C18H24N4O3S — CID 71609540

IUPAC2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CN)CCCN1S(=O)(=O)c1cccc2cncc([13CH3])c12
InChIInChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1/i1+1
InChIKeyCMKMGFAUKPAOMG-ALCSLLSNSA-N
MW377.47 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 71609540) has the molecular formula C18H24N4O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID71609540
Molecular FormulaC18H24N4O3S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CN)CCCN1S(=O)(=O)c1cccc2cncc([13CH3])c12
InChIInChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1/i1+1
InChIKeyCMKMGFAUKPAOMG-ALCSLLSNSA-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 ≤ 500377.47
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 155519769
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
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
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 71032081
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 22121928

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 71609540) is 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is C[C@H]1CN(C(=O)CN)CCCN1S(=O)(=O)c1cccc2cncc([13CH3])c12.
What is the InChIKey of 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is CMKMGFAUKPAOMG-ALCSLLSNSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1/i1+1.
What are the key properties of 2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 377.47 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-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71609540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).