[8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

C24H29N3O3 — CID 166812000

IUPAC[8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCc1ccc(O)c(C)c1CNc1cc(C(=O)N2CC(CO)C2)cn2c(C)c(C)cc12
InChIInChI=1S/C24H29N3O3/c1-14-5-6-23(29)16(3)20(14)9-25-21-8-19(24(30)26-10-18(11-26)13-28)12-27-17(4)15(2)7-22(21)27/h5-8,12,18,25,28-29H,9-11,13H2,1-4H3
InChIKeyHRHGHXVWSBODRZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.55
Rot. Bonds5

About [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

[8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 166812000) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID166812000
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCc1ccc(O)c(C)c1CNc1cc(C(=O)N2CC(CO)C2)cn2c(C)c(C)cc12
InChIInChI=1S/C24H29N3O3/c1-14-5-6-23(29)16(3)20(14)9-25-21-8-19(24(30)26-10-18(11-26)13-28)12-27-17(4)15(2)7-22(21)27/h5-8,12,18,25,28-29H,9-11,13H2,1-4H3
InChIKeyHRHGHXVWSBODRZ-UHFFFAOYSA-N
XLogP3.55
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-6-yl]-(3-fluoroazetidin-1-yl)methanone
CID 138646701
azetidin-1-yl-[8-[(3-chloro-2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-6-yl]methanone
CID 138622167
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-6-yl]-[3-(hydroxymethyl)-3-methylazetidin-1-yl]methanone
CID 138622200
(5-fluoro-2-hydroxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 115299319
(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210906
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
(3-aminopiperidin-1-yl)-[3,4-dimethyl-5-(propylamino)phenyl]methanone
CID 162730501
[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone
CID 142593211
(3-aminopiperidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 119378692

Frequently Asked Questions

What is the IUPAC name of [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 166812000) is [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is Cc1ccc(O)c(C)c1CNc1cc(C(=O)N2CC(CO)C2)cn2c(C)c(C)cc12.
What is the InChIKey of [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is HRHGHXVWSBODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-14-5-6-23(29)16(3)20(14)9-25-21-8-19(24(30)26-10-18(11-26)13-28)12-27-17(4)15(2)7-22(21)27/h5-8,12,18,25,28-29H,9-11,13H2,1-4H3.
What are the key properties of [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
[8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 407.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-hydroxy-2,6-dimethylphenyl)methylamino]-2,3-dimethylindolizin-6-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 166812000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).