1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H22N2O3 — CID 103197650

IUPAC1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(C(O)CN2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C16H22N2O3/c1-21-12-5-2-4-11(8-12)15(19)10-18-7-3-6-13-14(18)9-17-16(13)20/h2,4-5,8,13-15,19H,3,6-7,9-10H2,1H3,(H,17,20)
InChIKeyHSFSNYOZLUKRQW-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.94
Rot. Bonds4

About 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103197650) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103197650
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(C(O)CN2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C16H22N2O3/c1-21-12-5-2-4-11(8-12)15(19)10-18-7-3-6-13-14(18)9-17-16(13)20/h2,4-5,8,13-15,19H,3,6-7,9-10H2,1H3,(H,17,20)
InChIKeyHSFSNYOZLUKRQW-UHFFFAOYSA-N
XLogP0.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196984
1-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]propan-2-one
CID 81133458
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 81133466
N,N-diethyl-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 111380972
1-(3-methoxyphenyl)-2-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanol
CID 111489071
1-(3-methoxyphenyl)-2-[(2S)-2-methylpiperazin-1-yl]ethanol
CID 82755808
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazine-2-carboxamide
CID 81133473
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
CID 103670655
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194843
2-(2,6-dimethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanol
CID 81133921
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-methoxyphenyl)ethanamine
CID 65320749

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103197650) is 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(C(O)CN2CCCC3C(=O)NCC32)c1.
What is the InChIKey of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HSFSNYOZLUKRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-12-5-2-4-11(8-12)15(19)10-18-7-3-6-13-14(18)9-17-16(13)20/h2,4-5,8,13-15,19H,3,6-7,9-10H2,1H3,(H,17,20).
What are the key properties of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 290.36 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103197650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).