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

C14H19N3O2 — CID 103196795

IUPAC1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(O)c1ccc(N2CCCC3C(=O)NCC32)nc1
InChIInChI=1S/C14H19N3O2/c1-9(18)10-4-5-13(15-7-10)17-6-2-3-11-12(17)8-16-14(11)19/h4-5,7,9,11-12,18H,2-3,6,8H2,1H3,(H,16,19)
InChIKeyUIHYONSZLVUGCK-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.85
Rot. Bonds2

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

1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196795) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196795
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(O)c1ccc(N2CCCC3C(=O)NCC32)nc1
InChIInChI=1S/C14H19N3O2/c1-9(18)10-4-5-13(15-7-10)17-6-2-3-11-12(17)8-16-14(11)19/h4-5,7,9,11-12,18H,2-3,6,8H2,1H3,(H,16,19)
InChIKeyUIHYONSZLVUGCK-UHFFFAOYSA-N
XLogP0.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196795) is 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(O)c1ccc(N2CCCC3C(=O)NCC32)nc1.
What is the InChIKey of 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UIHYONSZLVUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(18)10-4-5-13(15-7-10)17-6-2-3-11-12(17)8-16-14(11)19/h4-5,7,9,11-12,18H,2-3,6,8H2,1H3,(H,16,19).
What are the key properties of 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 261.32 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).