tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate

C20H27N3O5S — CID 66727337

IUPACtert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1ccc2c[n+]([O-])ccc2c1
InChIInChI=1S/C20H27N3O5S/c1-15-13-21(19(24)28-20(2,3)4)9-5-10-23(15)29(26,27)18-7-6-17-14-22(25)11-8-16(17)12-18/h6-8,11-12,14-15H,5,9-10,13H2,1-4H3
InChIKeyVJVVSHVHSDDDIL-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 66727337) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID66727337
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Nametert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1ccc2c[n+]([O-])ccc2c1
InChIInChI=1S/C20H27N3O5S/c1-15-13-21(19(24)28-20(2,3)4)9-5-10-23(15)29(26,27)18-7-6-17-14-22(25)11-8-16(17)12-18/h6-8,11-12,14-15H,5,9-10,13H2,1-4H3
InChIKeyVJVVSHVHSDDDIL-UHFFFAOYSA-N
XLogP2.49
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate
CID 66726642
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 36913333
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate (CID 66727337) is tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1ccc2c[n+]([O-])ccc2c1.
What is the InChIKey of tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is VJVVSHVHSDDDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-15-13-21(19(24)28-20(2,3)4)9-5-10-23(15)29(26,27)18-7-6-17-14-22(25)11-8-16(17)12-18/h6-8,11-12,14-15H,5,9-10,13H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 66727337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).