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

C20H26N4O3 — CID 135092637

IUPAC3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2ncc(C(=O)N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)c(=O)n12
InChIInChI=1S/C20H26N4O3/c1-14-5-3-6-17-21-11-15(19(27)24(14)17)18(26)23-10-8-20(13-25)7-4-9-22(2)16(20)12-23/h3,5-6,11,16,25H,4,7-10,12-13H2,1-2H3/t16-,20-/m1/s1
InChIKeyPOZNSQDVSFTUNX-OXQOHEQNSA-N
MW370.45 g/mol
LogP0.92
Rot. Bonds2

About 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135092637) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID135092637
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2ncc(C(=O)N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)c(=O)n12
InChIInChI=1S/C20H26N4O3/c1-14-5-3-6-17-21-11-15(19(27)24(14)17)18(26)23-10-8-20(13-25)7-4-9-22(2)16(20)12-23/h3,5-6,11,16,25H,4,7-10,12-13H2,1-2H3/t16-,20-/m1/s1
InChIKeyPOZNSQDVSFTUNX-OXQOHEQNSA-N
XLogP0.92
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.92
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]-6-methylpyrido[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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 135092637) is 3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-6-methylpyrido[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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2ncc(C(=O)N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)c(=O)n12.
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]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is POZNSQDVSFTUNX-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-5-3-6-17-21-11-15(19(27)24(14)17)18(26)23-10-8-20(13-25)7-4-9-22(2)16(20)12-23/h3,5-6,11,16,25H,4,7-10,12-13H2,1-2H3/t16-,20-/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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 370.45 g/mol, XLogP of 0.92, 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]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135092637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).