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

C25H31N5O2 — CID 118401360

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C25H31N5O2/c1-17(20-14-25(31)26-15-20)32-24-13-19(12-23-22(24)16-29(3)27-23)18-4-6-21(7-5-18)30-10-8-28(2)9-11-30/h4-7,12-13,16-17,20H,8-11,14-15H2,1-3H3,(H,26,31)/t17-,20-/m1/s1
InChIKeyOHFRZOITYIPIHR-YLJYHZDGSA-N
MW433.56 g/mol
LogP2.90
Rot. Bonds5

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

(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118401360) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118401360
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C25H31N5O2/c1-17(20-14-25(31)26-15-20)32-24-13-19(12-23-22(24)16-29(3)27-23)18-4-6-21(7-5-18)30-10-8-28(2)9-11-30/h4-7,12-13,16-17,20H,8-11,14-15H2,1-3H3,(H,26,31)/t17-,20-/m1/s1
InChIKeyOHFRZOITYIPIHR-YLJYHZDGSA-N
XLogP2.90
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 118401360) is (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is OHFRZOITYIPIHR-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17(20-14-25(31)26-15-20)32-24-13-19(12-23-22(24)16-29(3)27-23)18-4-6-21(7-5-18)30-10-8-28(2)9-11-30/h4-7,12-13,16-17,20H,8-11,14-15H2,1-3H3,(H,26,31)/t17-,20-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 433.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118401360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).