(4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C26H30N8O4 — CID 118401287

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2nn(C)cc12)[C@@H]1CNC(=O)C1
InChIInChI=1S/C26H30N8O4/c1-13(15-5-23(35)27-9-15)37-25-17-11-33(3)31-19(17)7-21(29-25)22-8-20-18(12-34(4)32-20)26(30-22)38-14(2)16-6-24(36)28-10-16/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,27,35)(H,28,36)/t13-,14-,15-,16+/m1/s1
InChIKeyOEYFMLOBJAFTAB-FPCVCCKLSA-N
MW518.58 g/mol
LogP1.72
Rot. Bonds7

About (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118401287) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118401287
Molecular FormulaC26H30N8O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2nn(C)cc12)[C@@H]1CNC(=O)C1
InChIInChI=1S/C26H30N8O4/c1-13(15-5-23(35)27-9-15)37-25-17-11-33(3)31-19(17)7-21(29-25)22-8-20-18(12-34(4)32-20)26(30-22)38-14(2)16-6-24(36)28-10-16/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,27,35)(H,28,36)/t13-,14-,15-,16+/m1/s1
InChIKeyOEYFMLOBJAFTAB-FPCVCCKLSA-N
XLogP1.72
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 118401287) is (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1nc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2nn(C)cc12)[C@@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is OEYFMLOBJAFTAB-FPCVCCKLSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-13(15-5-23(35)27-9-15)37-25-17-11-33(3)31-19(17)7-21(29-25)22-8-20-18(12-34(4)32-20)26(30-22)38-14(2)16-6-24(36)28-10-16/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,27,35)(H,28,36)/t13-,14-,15-,16+/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 518.58 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(3S)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118401287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).