tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H22N4O2S — CID 126799759

IUPACtert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCc3csnn3)cc2C1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)23-16(22)21-7-6-12-4-5-14(8-13(12)10-21)18-9-15-11-24-20-19-15/h4-5,8,11,18H,6-7,9-10H2,1-3H3
InChIKeyNNYPZJHRYVSJTO-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126799759) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126799759
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Nametert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCc3csnn3)cc2C1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)23-16(22)21-7-6-12-4-5-14(8-13(12)10-21)18-9-15-11-24-20-19-15/h4-5,8,11,18H,6-7,9-10H2,1-3H3
InChIKeyNNYPZJHRYVSJTO-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126799759) is tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(NCc3csnn3)cc2C1.
What is the InChIKey of tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NNYPZJHRYVSJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,3)23-16(22)21-7-6-12-4-5-14(8-13(12)10-21)18-9-15-11-24-20-19-15/h4-5,8,11,18H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 346.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126799759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).