tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C30H36N6O5S — CID 137169377

IUPACtert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCc1cc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C30H36N6O5S/c1-19-17-20(5-6-21(19)27(38)35-13-15-42-16-14-35)33-25-24-22(8-12-32-26(24)37)36(34-25)30(10-11-31)9-7-23(40-18-30)28(39)41-29(2,3)4/h5-6,8,12,17,23H,7,9-10,13-16,18H2,1-4H3,(H,32,37)(H,33,34)/t23-,30-/m0/s1
InChIKeySTGJKGMAQUSNBM-JHOBJCJYSA-N
MW592.72 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 137169377) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID137169377
Molecular FormulaC30H36N6O5S
Molecular Weight592.72 g/mol
Exact Mass592.25
IUPAC Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCc1cc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C30H36N6O5S/c1-19-17-20(5-6-21(19)27(38)35-13-15-42-16-14-35)33-25-24-22(8-12-32-26(24)37)36(34-25)30(10-11-31)9-7-23(40-18-30)28(39)41-29(2,3)4/h5-6,8,12,17,23H,7,9-10,13-16,18H2,1-4H3,(H,32,37)(H,33,34)/t23-,30-/m0/s1
InChIKeySTGJKGMAQUSNBM-JHOBJCJYSA-N
XLogP4.10
TPSA142.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 137169377) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is Cc1cc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCSCC1.
What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The InChIKey is STGJKGMAQUSNBM-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-19-17-20(5-6-21(19)27(38)35-13-15-42-16-14-35)33-25-24-22(8-12-32-26(24)37)36(34-25)30(10-11-31)9-7-23(40-18-30)28(39)41-29(2,3)4/h5-6,8,12,17,23H,7,9-10,13-16,18H2,1-4H3,(H,32,37)(H,33,34)/t23-,30-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 137169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).