2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C19H26N3O+ — CID 11931326

IUPAC2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CCC[C@@H]4CCCC[C@@H]43)cc(=O)n2c1
InChIInChI=1S/C19H25N3O/c1-14-8-9-18-20-16(11-19(23)22(18)12-14)13-21-10-4-6-15-5-2-3-7-17(15)21/h8-9,11-12,15,17H,2-7,10,13H2,1H3/p+1/t15-,17-/m0/s1
InChIKeyIJWLSHRONAPGEC-RDJZCZTQSA-O
MW312.44 g/mol
LogP1.74
Rot. Bonds2

About 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 11931326) has the molecular formula C19H26N3O+ and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID11931326
Molecular FormulaC19H26N3O+
Molecular Weight312.44 g/mol
Exact Mass312.21
IUPAC Name2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CCC[C@@H]4CCCC[C@@H]43)cc(=O)n2c1
InChIInChI=1S/C19H25N3O/c1-14-8-9-18-20-16(11-19(23)22(18)12-14)13-21-10-4-6-15-5-2-3-7-17(15)21/h8-9,11-12,15,17H,2-7,10,13H2,1H3/p+1/t15-,17-/m0/s1
InChIKeyIJWLSHRONAPGEC-RDJZCZTQSA-O
XLogP1.74
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054645
methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562102
2-[(4-aminopiperidin-1-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43556457
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
7-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 119923564
7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9300376
7-methyl-2-[[methyl-[[(2R)-oxan-2-yl]methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95580774
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 8608371
7-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119923563
7-methyl-2-(2-pyrrolidin-3-ylethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054678
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119927110
1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441956

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 11931326) is 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C[NH+]3CCC[C@@H]4CCCC[C@@H]43)cc(=O)n2c1.
What is the InChIKey of 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IJWLSHRONAPGEC-RDJZCZTQSA-O. The full InChI is InChI=1S/C19H25N3O/c1-14-8-9-18-20-16(11-19(23)22(18)12-14)13-21-10-4-6-15-5-2-3-7-17(15)21/h8-9,11-12,15,17H,2-7,10,13H2,1H3/p+1/t15-,17-/m0/s1.
What are the key properties of 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 312.44 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 11931326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).