(4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

C26H32N4O2 — CID 122498399

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(C3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C26H32N4O2/c1-17(22-14-26(31)27-15-22)32-25-13-21(12-24-23(25)16-30(3)28-24)19-6-4-18(5-7-19)20-8-10-29(2)11-9-20/h4-7,12-13,16-17,20,22H,8-11,14-15H2,1-3H3,(H,27,31)/t17-,22-/m1/s1
InChIKeyAEMIQVWOMZDMIJ-VGOFRKELSA-N
MW432.57 g/mol
LogP3.95
Rot. Bonds5

About (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122498399) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID122498399
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(C3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C26H32N4O2/c1-17(22-14-26(31)27-15-22)32-25-13-21(12-24-23(25)16-30(3)28-24)19-6-4-18(5-7-19)20-8-10-29(2)11-9-20/h4-7,12-13,16-17,20,22H,8-11,14-15H2,1-3H3,(H,27,31)/t17-,22-/m1/s1
InChIKeyAEMIQVWOMZDMIJ-VGOFRKELSA-N
XLogP3.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 122498399) is (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc(C3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is AEMIQVWOMZDMIJ-VGOFRKELSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(22-14-26(31)27-15-22)32-25-13-21(12-24-23(25)16-30(3)28-24)19-6-4-18(5-7-19)20-8-10-29(2)11-9-20/h4-7,12-13,16-17,20,22H,8-11,14-15H2,1-3H3,(H,27,31)/t17-,22-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 432.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122498399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).