(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N4O3 — CID 56906485

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(=O)n(C)c3)CC[C@H]21
InChIInChI=1S/C18H26N4O3/c1-19-8-10-22-15-7-9-21(12-13(15)3-6-17(22)24)18(25)14-4-5-16(23)20(2)11-14/h4-5,11,13,15,19H,3,6-10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyMWLPQFBJVPNYHI-DZGCQCFKSA-N
MW346.43 g/mol
LogP0.06
Rot. Bonds4

About (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56906485) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56906485
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(=O)n(C)c3)CC[C@H]21
InChIInChI=1S/C18H26N4O3/c1-19-8-10-22-15-7-9-21(12-13(15)3-6-17(22)24)18(25)14-4-5-16(23)20(2)11-14/h4-5,11,13,15,19H,3,6-10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyMWLPQFBJVPNYHI-DZGCQCFKSA-N
XLogP0.06
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56906485) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(=O)n(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MWLPQFBJVPNYHI-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-19-8-10-22-15-7-9-21(12-13(15)3-6-17(22)24)18(25)14-4-5-16(23)20(2)11-14/h4-5,11,13,15,19H,3,6-10,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.43 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56906485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).