(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H21N3O3 — CID 125148100

IUPAC(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C18H21N3O3/c22-17-10-13(19-16-7-3-4-8-20(16)17)11-21-14-6-2-1-5-12(14)9-15(21)18(23)24/h3-4,7-8,10,12,14-15H,1-2,5-6,9,11H2,(H,23,24)/t12-,14+,15+/m1/s1
InChIKeyHVPIKVWWVJRDKO-SNPRPXQTSA-N
MW327.38 g/mol
LogP1.91
Rot. Bonds3

About (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125148100) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125148100
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C18H21N3O3/c22-17-10-13(19-16-7-3-4-8-20(16)17)11-21-14-6-2-1-5-12(14)9-15(21)18(23)24/h3-4,7-8,10,12,14-15H,1-2,5-6,9,11H2,(H,23,24)/t12-,14+,15+/m1/s1
InChIKeyHVPIKVWWVJRDKO-SNPRPXQTSA-N
XLogP1.91
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125148100) is (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HVPIKVWWVJRDKO-SNPRPXQTSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17-10-13(19-16-7-3-4-8-20(16)17)11-21-14-6-2-1-5-12(14)9-15(21)18(23)24/h3-4,7-8,10,12,14-15H,1-2,5-6,9,11H2,(H,23,24)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125148100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).