(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H19N3O4 — CID 125118071

IUPAC(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C18H19N3O4/c22-16-12(10-19-15-7-3-4-8-20(15)16)17(23)21-13-6-2-1-5-11(13)9-14(21)18(24)25/h3-4,7-8,10-11,13-14H,1-2,5-6,9H2,(H,24,25)/t11-,13-,14-/m0/s1
InChIKeyGLYCUTDLBRHOSQ-UBHSHLNASA-N
MW341.37 g/mol
LogP1.55
Rot. Bonds2

About (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125118071) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125118071
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C18H19N3O4/c22-16-12(10-19-15-7-3-4-8-20(15)16)17(23)21-13-6-2-1-5-11(13)9-14(21)18(24)25/h3-4,7-8,10-11,13-14H,1-2,5-6,9H2,(H,24,25)/t11-,13-,14-/m0/s1
InChIKeyGLYCUTDLBRHOSQ-UBHSHLNASA-N
XLogP1.55
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612979
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612977
3-[(2S)-2-phenylpyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 92839895
N-cyclohexyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16620977
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124677200
3-(4-benzoylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 42937784
(2S,3aR,7aR)-1-(2-methoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118091
1-(6-oxo-1H-pyrazine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211215
(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383
(2S,3aS,7aR)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150934

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125118071) is (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cnc2ccccn2c1=O.
What is the InChIKey of (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GLYCUTDLBRHOSQ-UBHSHLNASA-N. The full InChI is InChI=1S/C18H19N3O4/c22-16-12(10-19-15-7-3-4-8-20(15)16)17(23)21-13-6-2-1-5-11(13)9-14(21)18(24)25/h3-4,7-8,10-11,13-14H,1-2,5-6,9H2,(H,24,25)/t11-,13-,14-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).