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

C18H25N7O3 — CID 70734080

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70734080) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-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-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
• PubChem CID: 70734080
• Molecular Formula: C18H25N7O3
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.20
• IUPAC Name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
• SMILES: CNCCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4nc(C)[nH]n4c3=O)CC[C@H]21
• InChI: InChI=1S/C18H25N7O3/c1-11-21-18-20-9-13(17(28)25(18)22-11)16(27)23-7-5-14-12(10-23)3-4-15(26)24(14)8-6-19-2/h9,12,14,19H,3-8,10H2,1-2H3,(H,20,21,22)/t12-,14+/m0/s1
• InChIKey: KSGGSLDLEIIFNQ-GXTWGEPZSA-N
• XLogP: -0.60
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-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-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70734080) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-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-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-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-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4nc(C)[nH]n4c3=O)CC[C@H]21.

What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?

The InChIKey is KSGGSLDLEIIFNQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-11-21-18-20-9-13(17(28)25(18)22-11)16(27)23-7-5-14-12(10-23)3-4-15(26)24(14)8-6-19-2/h9,12,14,19H,3-8,10H2,1-2H3,(H,20,21,22)/t12-,14+/m0/s1.

What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 387.44 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70734080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).