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

C32H40N6O6 — CID 137283463

About 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

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 (PubChem CID 137283463) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137283463
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: 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
• SMILES: Cc1cc(Nc2nn([C@]3(CC#N)CCC(C(=O)OCC(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(C)OC(C)C1
• InChI: InChI=1S/C32H40N6O6/c1-19(2)17-42-31(41)26-8-10-32(11-12-33,18-43-26)38-25-9-13-34-29(39)27(25)28(36-38)35-23-6-7-24(20(3)14-23)30(40)37-15-21(4)44-22(5)16-37/h6-7,9,13-14,19,21-22,26H,8,10-11,15-18H2,1-5H3,(H,34,39)(H,35,36)/t21?,22?,26?,32-/m0/s1
• InChIKey: CSMQLAIXYIPVFF-MYEONQPVSA-N
• XLogP: 4.01
• TPSA: 151.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(Nc2nn([C@]3(CC#N)CCC(C(=O)OCC(C)C)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(C)OC(C)C1.

What is the InChIKey of 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?

The InChIKey is CSMQLAIXYIPVFF-MYEONQPVSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-19(2)17-42-31(41)26-8-10-32(11-12-33,18-43-26)38-25-9-13-34-29(39)27(25)28(36-38)35-23-6-7-24(20(3)14-23)30(40)37-15-21(4)44-22(5)16-37/h6-7,9,13-14,19,21-22,26H,8,10-11,15-18H2,1-5H3,(H,34,39)(H,35,36)/t21?,22?,26?,32-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 604.71 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137283463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).