3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C19H24N4O3 — CID 135108858

IUPAC3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3cnc4ccccn4c3=O)C[C@@H]12
InChIInChI=1S/C19H24N4O3/c1-21-8-4-6-19(13-24)7-10-22(12-15(19)21)17(25)14-11-20-16-5-2-3-9-23(16)18(14)26/h2-3,5,9,11,15,24H,4,6-8,10,12-13H2,1H3/t15-,19-/m1/s1
InChIKeyYFQDKOFCBBFVNA-DNVCBOLYSA-N
MW356.43 g/mol
LogP0.61
Rot. Bonds2

About 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135108858) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID135108858
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3cnc4ccccn4c3=O)C[C@@H]12
InChIInChI=1S/C19H24N4O3/c1-21-8-4-6-19(13-24)7-10-22(12-15(19)21)17(25)14-11-20-16-5-2-3-9-23(16)18(14)26/h2-3,5,9,11,15,24H,4,6-8,10,12-13H2,1H3/t15-,19-/m1/s1
InChIKeyYFQDKOFCBBFVNA-DNVCBOLYSA-N
XLogP0.61
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 135108858) is 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CN1CCC[C@]2(CO)CCN(C(=O)c3cnc4ccccn4c3=O)C[C@@H]12.
What is the InChIKey of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YFQDKOFCBBFVNA-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21-8-4-6-19(13-24)7-10-22(12-15(19)21)17(25)14-11-20-16-5-2-3-9-23(16)18(14)26/h2-3,5,9,11,15,24H,4,6-8,10,12-13H2,1H3/t15-,19-/m1/s1.
What are the key properties of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 356.43 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135108858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).