tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate

C21H27N3O4S — CID 66726642

IUPACtert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=CCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C21H27N3O4S/c1-16-15-23(20(25)28-21(2,3)4)11-5-6-12-24(16)29(26,27)19-8-7-18-14-22-10-9-17(18)13-19/h5-10,13-14,16H,11-12,15H2,1-4H3
InChIKeyTYHKMMLSPJKQJC-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate

tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate (PubChem CID 66726642) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate
PubChem CID66726642
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=CCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C21H27N3O4S/c1-16-15-23(20(25)28-21(2,3)4)11-5-6-12-24(16)29(26,27)19-8-7-18-14-22-10-9-17(18)13-19/h5-10,13-14,16H,11-12,15H2,1-4H3
InChIKeyTYHKMMLSPJKQJC-UHFFFAOYSA-N
XLogP3.42
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate (CID 66726642) is tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC=CCN1S(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate?
The InChIKey is TYHKMMLSPJKQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-15-23(20(25)28-21(2,3)4)11-5-6-12-24(16)29(26,27)19-8-7-18-14-22-10-9-17(18)13-19/h5-10,13-14,16H,11-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate?
tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 66726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).