[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

C24H32N3O3+ — CID 8774843

IUPAC[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCCCOc1ccc([C@H](C)[NH2+]Cc2cc(=O)n3c(C)cccc3n2)cc1OCCC
InChIInChI=1S/C24H31N3O3/c1-5-12-29-21-11-10-19(14-22(21)30-13-6-2)18(4)25-16-20-15-24(28)27-17(3)8-7-9-23(27)26-20/h7-11,14-15,18,25H,5-6,12-13,16H2,1-4H3/p+1/t18-/m0/s1
InChIKeyHOBJBVSGEQTHBF-SFHVURJKSA-O
MW410.54 g/mol
LogP3.41
Rot. Bonds10

About [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (PubChem CID 8774843) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
PubChem CID8774843
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCCCOc1ccc([C@H](C)[NH2+]Cc2cc(=O)n3c(C)cccc3n2)cc1OCCC
InChIInChI=1S/C24H31N3O3/c1-5-12-29-21-11-10-19(14-22(21)30-13-6-2)18(4)25-16-20-15-24(28)27-17(3)8-7-9-23(27)26-20/h7-11,14-15,18,25H,5-6,12-13,16H2,1-4H3/p+1/t18-/m0/s1
InChIKeyHOBJBVSGEQTHBF-SFHVURJKSA-O
XLogP3.41
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium with MolForge

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Related Compounds

[(1R)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8710607
[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8710605
[(R)-(4-butylphenyl)-thiophen-2-ylmethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8993460
2-[(Z)-1-chloro-2-(4-methoxy-3-propoxyphenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9027205
2-benzyl-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 11470702
1-adamantyl-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 9032147
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-bromophenyl)methoxy]benzoate
CID 43023310
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926130
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51289433
2-[[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8915437
6-methyl-2-(piperidin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47008628

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (CID 8774843) is [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is CCCOc1ccc([C@H](C)[NH2+]Cc2cc(=O)n3c(C)cccc3n2)cc1OCCC.
What is the InChIKey of [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The InChIKey is HOBJBVSGEQTHBF-SFHVURJKSA-O. The full InChI is InChI=1S/C24H31N3O3/c1-5-12-29-21-11-10-19(14-22(21)30-13-6-2)18(4)25-16-20-15-24(28)27-17(3)8-7-9-23(27)26-20/h7-11,14-15,18,25H,5-6,12-13,16H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium has a molecular weight of 410.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8774843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).