1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one

C26H28N4O3 — CID 25054013

IUPAC1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one
SMILESO=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCC[C@@H]2CO)c1
InChIInChI=1S/C26H28N4O3/c31-18-23-7-4-11-28(23)13-14-30-25-9-8-22(15-21(25)17-27-30)29-12-10-24(16-26(29)32)33-19-20-5-2-1-3-6-20/h1-3,5-6,8-10,12,15-17,23,31H,4,7,11,13-14,18-19H2/t23-/m1/s1
InChIKeyGQTWGOYRIPIZBV-HSZRJFAPSA-N
MW444.54 g/mol
LogP3.22
Rot. Bonds8

About 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one

1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one (PubChem CID 25054013) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one
PubChem CID25054013
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one
SMILESO=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCC[C@@H]2CO)c1
InChIInChI=1S/C26H28N4O3/c31-18-23-7-4-11-28(23)13-14-30-25-9-8-22(15-21(25)17-27-30)29-12-10-24(16-26(29)32)33-19-20-5-2-1-3-6-20/h1-3,5-6,8-10,12,15-17,23,31H,4,7,11,13-14,18-19H2/t23-/m1/s1
InChIKeyGQTWGOYRIPIZBV-HSZRJFAPSA-N
XLogP3.22
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one (CID 25054013) is 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one is O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCC[C@@H]2CO)c1.
What is the InChIKey of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one?
The InChIKey is GQTWGOYRIPIZBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-18-23-7-4-11-28(23)13-14-30-25-9-8-22(15-21(25)17-27-30)29-12-10-24(16-26(29)32)33-19-20-5-2-1-3-6-20/h1-3,5-6,8-10,12,15-17,23,31H,4,7,11,13-14,18-19H2/t23-/m1/s1.
What are the key properties of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one?
1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 25054013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).