(4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C19H23N5O2 — CID 56909145

IUPAC(4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(Cc1cnc(-c3ccccn3)nc1)C2
InChIInChI=1S/C19H23N5O2/c25-18(26)19-6-3-8-21-16(19)5-9-24(13-19)12-14-10-22-17(23-11-14)15-4-1-2-7-20-15/h1-2,4,7,10-11,16,21H,3,5-6,8-9,12-13H2,(H,25,26)/t16-,19+/m1/s1
InChIKeyJGHAGVDGBNGIKP-APWZRJJASA-N
MW353.43 g/mol
LogP1.57
Rot. Bonds4

About (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56909145) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56909145
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(Cc1cnc(-c3ccccn3)nc1)C2
InChIInChI=1S/C19H23N5O2/c25-18(26)19-6-3-8-21-16(19)5-9-24(13-19)12-14-10-22-17(23-11-14)15-4-1-2-7-20-15/h1-2,4,7,10-11,16,21H,3,5-6,8-9,12-13H2,(H,25,26)/t16-,19+/m1/s1
InChIKeyJGHAGVDGBNGIKP-APWZRJJASA-N
XLogP1.57
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56909145) is (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(O)[C@]12CCCN[C@@H]1CCN(Cc1cnc(-c3ccccn3)nc1)C2.
What is the InChIKey of (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is JGHAGVDGBNGIKP-APWZRJJASA-N. The full InChI is InChI=1S/C19H23N5O2/c25-18(26)19-6-3-8-21-16(19)5-9-24(13-19)12-14-10-22-17(23-11-14)15-4-1-2-7-20-15/h1-2,4,7,10-11,16,21H,3,5-6,8-9,12-13H2,(H,25,26)/t16-,19+/m1/s1.
What are the key properties of (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 353.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56909145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).