tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C32H40N6O6 — CID 140866466

IUPACtert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-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)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C32H40N6O6/c1-19-15-22(7-8-23(19)29(40)37-16-20(2)43-21(3)17-37)35-27-26-24(10-14-34-28(26)39)38(36-27)32(12-13-33)11-9-25(42-18-32)30(41)44-31(4,5)6/h7-8,10,14-15,20-21,25H,9,11-12,16-18H2,1-6H3,(H,34,39)(H,35,36)/t20-,21-,25-,32-/m0/s1
InChIKeyLVRWKGVXMMWANA-LNIILWAJSA-N
MW604.71 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 140866466) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID140866466
Molecular FormulaC32H40N6O6
Molecular Weight604.71 g/mol
Exact Mass604.30
IUPAC Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-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)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C32H40N6O6/c1-19-15-22(7-8-23(19)29(40)37-16-20(2)43-21(3)17-37)35-27-26-24(10-14-34-28(26)39)38(36-27)32(12-13-33)11-9-25(42-18-32)30(41)44-31(4,5)6/h7-8,10,14-15,20-21,25H,9,11-12,16-18H2,1-6H3,(H,34,39)(H,35,36)/t20-,21-,25-,32-/m0/s1
InChIKeyLVRWKGVXMMWANA-LNIILWAJSA-N
XLogP4.16
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137091323
2-methylpropyl (5S)-5-(cyanomethyl)-5-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137283463
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
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(1,1,1-trifluorobutan-2-ylcarbamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137169329
tert-butyl 4-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-ethylpiperidine-1-carboxylate
CID 137216694
tert-butyl 5-(cyanomethyl)-5-[3-[[2-(2-methylmorpholin-4-yl)quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136639330
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[[2-(2-methylmorpholin-4-yl)quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137169304
tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136639379
5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid
CID 137297695
tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136639369
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136950665
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137169356

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-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-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 140866466) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-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-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-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-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-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)N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The InChIKey is LVRWKGVXMMWANA-LNIILWAJSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-19-15-22(7-8-23(19)29(40)37-16-20(2)43-21(3)17-37)35-27-26-24(10-14-34-28(26)39)38(36-27)32(12-13-33)11-9-25(42-18-32)30(41)44-31(4,5)6/h7-8,10,14-15,20-21,25H,9,11-12,16-18H2,1-6H3,(H,34,39)(H,35,36)/t20-,21-,25-,32-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 4.16, 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-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 140866466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).