(3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C15H13N3O2 — CID 90064620

IUPAC(3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESO=C1Nc2ncccc2[C@@]12Cc1cc(CO)cnc1C2
InChIInChI=1S/C15H13N3O2/c19-8-9-4-10-5-15(6-12(10)17-7-9)11-2-1-3-16-13(11)18-14(15)20/h1-4,7,19H,5-6,8H2,(H,16,18,20)/t15-/m0/s1
InChIKeyJYNMRQJQMHLWDQ-HNNXBMFYSA-N
MW267.29 g/mol
LogP0.96
Rot. Bonds1

About (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

(3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 90064620) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

Compound Name(3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
PubChem CID90064620
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name(3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESO=C1Nc2ncccc2[C@@]12Cc1cc(CO)cnc1C2
InChIInChI=1S/C15H13N3O2/c19-8-9-4-10-5-15(6-12(10)17-7-9)11-2-1-3-16-13(11)18-14(15)20/h1-4,7,19H,5-6,8H2,(H,16,18,20)/t15-/m0/s1
InChIKeyJYNMRQJQMHLWDQ-HNNXBMFYSA-N
XLogP0.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The IUPAC name of (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 90064620) is (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.
What is the SMILES notation for (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The canonical SMILES for (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is O=C1Nc2ncccc2[C@@]12Cc1cc(CO)cnc1C2.
What is the InChIKey of (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The InChIKey is JYNMRQJQMHLWDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-8-9-4-10-5-15(6-12(10)17-7-9)11-2-1-3-16-13(11)18-14(15)20/h1-4,7,19H,5-6,8H2,(H,16,18,20)/t15-/m0/s1.
What are the key properties of (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
(3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 267.29 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-(hydroxymethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 90064620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).