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

C32H37N7O5 — CID 137169304

About 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

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 (PubChem CID 137169304) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137169304
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.29
• IUPAC Name: 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
• SMILES: CC1CN(c2ccc3cc(Nc4nn([C@]5(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC5)c5cc[nH]c(=O)c45)ccc3n2)CCO1
• InChI: InChI=1S/C32H37N7O5/c1-20-18-38(15-16-42-20)26-8-5-21-17-22(6-7-23(21)36-26)35-28-27-24(10-14-34-29(27)40)39(37-28)32(12-13-33)11-9-25(43-19-32)30(41)44-31(2,3)4/h5-8,10,14,17,20,25H,9,11-12,15-16,18-19H2,1-4H3,(H,34,40)(H,35,37)/t20?,25-,32-/m0/s1
• InChIKey: VOMMTHONNMGVRS-OZCXQNFNSA-N
• XLogP: 4.37
• TPSA: 147.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CN(c2ccc3cc(Nc4nn([C@]5(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC5)c5cc[nH]c(=O)c45)ccc3n2)CCO1.

What is the InChIKey of 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?

The InChIKey is VOMMTHONNMGVRS-OZCXQNFNSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-20-18-38(15-16-42-20)26-8-5-21-17-22(6-7-23(21)36-26)35-28-27-24(10-14-34-29(27)40)39(37-28)32(12-13-33)11-9-25(43-19-32)30(41)44-31(2,3)4/h5-8,10,14,17,20,25H,9,11-12,15-16,18-19H2,1-4H3,(H,34,40)(H,35,37)/t20?,25-,32-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 599.69 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137169304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).