2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one

C26H29N5O3 — CID 167472825

IUPAC2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
SMILESCn1ncc2cc(Nc3cccc4ccn(CC(=O)N5CCC(C(C)(C)O)C5)c(=O)c34)ccc21
InChIInChI=1S/C26H29N5O3/c1-26(2,34)19-10-12-30(15-19)23(32)16-31-11-9-17-5-4-6-21(24(17)25(31)33)28-20-7-8-22-18(13-20)14-27-29(22)3/h4-9,11,13-14,19,28,34H,10,12,15-16H2,1-3H3
InChIKeyLRJKWDQDYHEYBD-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one

2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one (PubChem CID 167472825) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
PubChem CID167472825
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
SMILESCn1ncc2cc(Nc3cccc4ccn(CC(=O)N5CCC(C(C)(C)O)C5)c(=O)c34)ccc21
InChIInChI=1S/C26H29N5O3/c1-26(2,34)19-10-12-30(15-19)23(32)16-31-11-9-17-5-4-6-21(24(17)25(31)33)28-20-7-8-22-18(13-20)14-27-29(22)3/h4-9,11,13-14,19,28,34H,10,12,15-16H2,1-3H3
InChIKeyLRJKWDQDYHEYBD-UHFFFAOYSA-N
XLogP3.25
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
The IUPAC name of 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one (CID 167472825) is 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
The canonical SMILES for 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one is Cn1ncc2cc(Nc3cccc4ccn(CC(=O)N5CCC(C(C)(C)O)C5)c(=O)c34)ccc21.
What is the InChIKey of 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
The InChIKey is LRJKWDQDYHEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2,34)19-10-12-30(15-19)23(32)16-31-11-9-17-5-4-6-21(24(17)25(31)33)28-20-7-8-22-18(13-20)14-27-29(22)3/h4-9,11,13-14,19,28,34H,10,12,15-16H2,1-3H3.
What are the key properties of 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one has a molecular weight of 459.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one is sourced from PubChem (CID 167472825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).