tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H28N2O5S — CID 118017295

IUPACtert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NS(=O)(=O)C3CCOCC3)ccc2C1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-18(22)21-9-6-14-12-16(5-4-15(14)13-21)20-27(23,24)17-7-10-25-11-8-17/h4-5,12,17,20H,6-11,13H2,1-3H3
InChIKeyUGBZRVAVIPSYAU-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118017295) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118017295
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nametert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NS(=O)(=O)C3CCOCC3)ccc2C1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-18(22)21-9-6-14-12-16(5-4-15(14)13-21)20-27(23,24)17-7-10-25-11-8-17/h4-5,12,17,20H,6-11,13H2,1-3H3
InChIKeyUGBZRVAVIPSYAU-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118017295) is tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(NS(=O)(=O)C3CCOCC3)ccc2C1.
What is the InChIKey of tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UGBZRVAVIPSYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-19(2,3)26-18(22)21-9-6-14-12-16(5-4-15(14)13-21)20-27(23,24)17-7-10-25-11-8-17/h4-5,12,17,20H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118017295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).