6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C106H136N14O4S — CID 162016919

IUPAC6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1[nH]nc2ncccc12.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2c(c1)CCNC2.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1nc2ccccn2n1.CC(C)(C)c1noc2ccccc12.COC(=O)N1CCc2cc(C(C)(C)C)ccc2C1
InChIInChI=1S/C15H21NO2.C13H19N.C13H15N.C12H15NO.C11H14N2.C11H13NO.C11H13NS.2C10H13N3/c1-15(2,3)13-6-5-12-10-16(14(17)18-4)8-7-11(12)9-13;2*1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-7-5-4-6-11-9(7)13-12-8;1-10(2,3)9-11-8-6-4-5-7-13(8)12-9/h5-6,9H,7-8,10H2,1-4H3;4-5,8,14H,6-7,9H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-7H,1-3H3
InChIKeyYUFOBOQRQYKMLG-UHFFFAOYSA-N
MW1702.41 g/mol
LogP25.36
Rot. Bonds

About 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162016919) has the molecular formula C106H136N14O4S and a molecular weight of 1702.41 g/mol. Its IUPAC name is 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID162016919
Molecular FormulaC106H136N14O4S
Molecular Weight1702.41 g/mol
Exact Mass1701.06
IUPAC Name6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1[nH]nc2ncccc12.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2c(c1)CCNC2.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1nc2ccccn2n1.CC(C)(C)c1noc2ccccc12.COC(=O)N1CCc2cc(C(C)(C)C)ccc2C1
InChIInChI=1S/C15H21NO2.C13H19N.C13H15N.C12H15NO.C11H14N2.C11H13NO.C11H13NS.2C10H13N3/c1-15(2,3)13-6-5-12-10-16(14(17)18-4)8-7-11(12)9-13;2*1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-7-5-4-6-11-9(7)13-12-8;1-10(2,3)9-11-8-6-4-5-7-13(8)12-9/h5-6,9H,7-8,10H2,1-4H3;4-5,8,14H,6-7,9H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-7H,1-3H3
InChIKeyYUFOBOQRQYKMLG-UHFFFAOYSA-N
XLogP25.36
TPSA222.92 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.41
LogP ≤ 525.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162016919) is 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1[nH]nc2ncccc12.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2c(c1)CCNC2.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1nc2ccccn2n1.CC(C)(C)c1noc2ccccc12.COC(=O)N1CCc2cc(C(C)(C)C)ccc2C1.
What is the InChIKey of 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YUFOBOQRQYKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C13H19N.C13H15N.C12H15NO.C11H14N2.C11H13NO.C11H13NS.2C10H13N3/c1-15(2,3)13-6-5-12-10-16(14(17)18-4)8-7-11(12)9-13;2*1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-7-5-4-6-11-9(7)13-12-8;1-10(2,3)9-11-8-6-4-5-7-13(8)12-9/h5-6,9H,7-8,10H2,1-4H3;4-5,8,14H,6-7,9H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-7H,1-3H3.
What are the key properties of 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1702.41 g/mol, XLogP of 25.36, 0 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162016919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).