tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one

C53H68N12O8 — CID 157269844

IUPACtert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1
InChIInChI=1S/C29H38N6O5.C24H30N6O3/c1-18-15-31-35-17-22(32-27(26(18)35)39-19(2)21-14-25(36)30-16-21)20-7-8-23(24(13-20)38-6)33-9-11-34(12-10-33)28(37)40-29(3,4)5;1-15-12-27-30-14-19(28-24(23(15)30)33-16(2)18-11-22(31)26-13-18)17-4-5-20(21(10-17)32-3)29-8-6-25-7-9-29/h7-8,13,15,17,19,21H,9-12,14,16H2,1-6H3,(H,30,36);4-5,10,12,14,16,18,25H,6-9,11,13H2,1-3H3,(H,26,31)/t19-,21-;16-,18-/m11/s1
InChIKeyAYKHTWWORKNPHH-NSPXREOPSA-N
MW1001.20 g/mol
LogP5.70
Rot. Bonds12

About tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one

tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 157269844) has the molecular formula C53H68N12O8 and a molecular weight of 1001.20 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID157269844
Molecular FormulaC53H68N12O8
Molecular Weight1001.20 g/mol
Exact Mass1000.53
IUPAC Nametert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1
InChIInChI=1S/C29H38N6O5.C24H30N6O3/c1-18-15-31-35-17-22(32-27(26(18)35)39-19(2)21-14-25(36)30-16-21)20-7-8-23(24(13-20)38-6)33-9-11-34(12-10-33)28(37)40-29(3,4)5;1-15-12-27-30-14-19(28-24(23(15)30)33-16(2)18-11-22(31)26-13-18)17-4-5-20(21(10-17)32-3)29-8-6-25-7-9-29/h7-8,13,15,17,19,21H,9-12,14,16H2,1-6H3,(H,30,36);4-5,10,12,14,16,18,25H,6-9,11,13H2,1-3H3,(H,26,31)/t19-,21-;16-,18-/m11/s1
InChIKeyAYKHTWWORKNPHH-NSPXREOPSA-N
XLogP5.70
TPSA203.55 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.20
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one (CID 157269844) is tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one is COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1.
What is the InChIKey of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is AYKHTWWORKNPHH-NSPXREOPSA-N. The full InChI is InChI=1S/C29H38N6O5.C24H30N6O3/c1-18-15-31-35-17-22(32-27(26(18)35)39-19(2)21-14-25(36)30-16-21)20-7-8-23(24(13-20)38-6)33-9-11-34(12-10-33)28(37)40-29(3,4)5;1-15-12-27-30-14-19(28-24(23(15)30)33-16(2)18-11-22(31)26-13-18)17-4-5-20(21(10-17)32-3)29-8-6-25-7-9-29/h7-8,13,15,17,19,21H,9-12,14,16H2,1-6H3,(H,30,36);4-5,10,12,14,16,18,25H,6-9,11,13H2,1-3H3,(H,26,31)/t19-,21-;16-,18-/m11/s1.
What are the key properties of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 1001.20 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxy-4-[3-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 157269844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).