(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

C9H16N2O — CID 82413218

IUPAC(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCN1C(=O)CC[C@@H]2CNCC[C@H]21
InChIInChI=1S/C9H16N2O/c1-11-8-4-5-10-6-7(8)2-3-9(11)12/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyCXOXGMBPBCDYNB-HTQZYQBOSA-N
MW168.24 g/mol
LogP0.22
Rot. Bonds

About (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 82413218) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID82413218
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCN1C(=O)CC[C@@H]2CNCC[C@H]21
InChIInChI=1S/C9H16N2O/c1-11-8-4-5-10-6-7(8)2-3-9(11)12/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyCXOXGMBPBCDYNB-HTQZYQBOSA-N
XLogP0.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 82413218) is (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is CN1C(=O)CC[C@@H]2CNCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is CXOXGMBPBCDYNB-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16N2O/c1-11-8-4-5-10-6-7(8)2-3-9(11)12/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 82413218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).