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

C32H40N6O6 — CID 137091323

IUPACtert-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
SMILESCc1cc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(C)OC(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-NOGHAAFVSA-N
MW604.71 g/mol
LogP4.16
Rot. Bonds6

About 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

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 (PubChem CID 137091323) 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-(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-(2,6-dimethylmorpholine-4-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID137091323
Molecular FormulaC32H40N6O6
Molecular Weight604.71 g/mol
Exact Mass604.30
IUPAC Nametert-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
SMILESCc1cc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(C)OC(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-NOGHAAFVSA-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-(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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 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?
The InChIKey is LVRWKGVXMMWANA-NOGHAAFVSA-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-(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-(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-(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 137091323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).