tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H28N4O4S — CID 169225096

IUPACtert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1nccc1S(=O)(=O)Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H28N4O4S/c1-14(2)24-18(9-11-21-24)29(26,27)22-17-8-6-7-15-10-12-23(13-16(15)17)19(25)28-20(3,4)5/h6-9,11,14,22H,10,12-13H2,1-5H3
InChIKeyDCFACWSYFORUMM-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169225096) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169225096
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nametert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1nccc1S(=O)(=O)Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H28N4O4S/c1-14(2)24-18(9-11-21-24)29(26,27)22-17-8-6-7-15-10-12-23(13-16(15)17)19(25)28-20(3,4)5/h6-9,11,14,22H,10,12-13H2,1-5H3
InChIKeyDCFACWSYFORUMM-UHFFFAOYSA-N
XLogP3.56
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114080102
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 8-azido-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150502079
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22335283
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169225096) is tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1nccc1S(=O)(=O)Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DCFACWSYFORUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-14(2)24-18(9-11-21-24)29(26,27)22-17-8-6-7-15-10-12-23(13-16(15)17)19(25)28-20(3,4)5/h6-9,11,14,22H,10,12-13H2,1-5H3.
What are the key properties of tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169225096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).