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)N1C(=CC=N1)S(=O)(=O)NC2=CC=CC3=C2CN(CC3)C(=O)OC(C)(C)C
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
MW420.50 g/mol
LogP2.50
Rot. Bonds6

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 420.50 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 Weight420.50 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)N1C(=CC=N1)S(=O)(=O)NC2=CC=CC3=C2CN(CC3)C(=O)OC(C)(C)C
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
XLogP2.50
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity686

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)N1C(=CC=N1)S(=O)(=O)NC2=CC=CC3=C2CN(CC3)C(=O)OC(C)(C)C.
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 420.50 g/mol, XLogP of 2.50, 6 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).