2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C23H32N4O2 — CID 70721545

IUPAC2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CN3CC[C@@H]4[C@@H](CCC(=O)N4CCC(C)C)C3)nc2c1
InChIInChI=1S/C23H32N4O2/c1-16(2)6-10-26-20-8-9-25(14-18(20)4-5-22(26)28)15-19-13-23(29)27-11-7-17(3)12-21(27)24-19/h7,11-13,16,18,20H,4-6,8-10,14-15H2,1-3H3/t18-,20+/m0/s1
InChIKeyWKKPIBLFHJPDCR-AZUAARDMSA-N
MW396.54 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 70721545) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID70721545
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CN3CC[C@@H]4[C@@H](CCC(=O)N4CCC(C)C)C3)nc2c1
InChIInChI=1S/C23H32N4O2/c1-16(2)6-10-26-20-8-9-25(14-18(20)4-5-22(26)28)15-19-13-23(29)27-11-7-17(3)12-21(27)24-19/h7,11-13,16,18,20H,4-6,8-10,14-15H2,1-3H3/t18-,20+/m0/s1
InChIKeyWKKPIBLFHJPDCR-AZUAARDMSA-N
XLogP2.86
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 70721545) is 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CN3CC[C@@H]4[C@@H](CCC(=O)N4CCC(C)C)C3)nc2c1.
What is the InChIKey of 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WKKPIBLFHJPDCR-AZUAARDMSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(2)6-10-26-20-8-9-25(14-18(20)4-5-22(26)28)15-19-13-23(29)27-11-7-17(3)12-21(27)24-19/h7,11-13,16,18,20H,4-6,8-10,14-15H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 70721545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).