tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C31H38N6O4S — CID 140944669

IUPACtert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESC=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12
InChIInChI=1S/C31H38N6O4S/c1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8/h10-13,17,19H,1,14-16H2,2-9H3/t19-/m1/s1
InChIKeyCGWLYPBABKOFAZ-LJQANCHMSA-N
MW590.75 g/mol
LogP6.92
Rot. Bonds4

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 140944669) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID140944669
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESC=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12
InChIInChI=1S/C31H38N6O4S/c1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8/h10-13,17,19H,1,14-16H2,2-9H3/t19-/m1/s1
InChIKeyCGWLYPBABKOFAZ-LJQANCHMSA-N
XLogP6.92
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 140944669) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12.
What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The InChIKey is CGWLYPBABKOFAZ-LJQANCHMSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8/h10-13,17,19H,1,14-16H2,2-9H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 590.75 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 140944669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).