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

C16H28N6O — CID 56904405

IUPAC(4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCn1ncnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCNC)C1
InChIInChI=1S/C16H28N6O/c1-3-22-15(18-12-19-22)11-20-8-6-14-13(10-20)4-5-16(23)21(14)9-7-17-2/h12-14,17H,3-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyLRJUITHSPANKCU-UONOGXRCSA-N
MW320.44 g/mol
LogP0.33
Rot. Bonds6

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

(4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56904405) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56904405
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name(4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCn1ncnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCNC)C1
InChIInChI=1S/C16H28N6O/c1-3-22-15(18-12-19-22)11-20-8-6-14-13(10-20)4-5-16(23)21(14)9-7-17-2/h12-14,17H,3-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyLRJUITHSPANKCU-UONOGXRCSA-N
XLogP0.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-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)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56904405) is (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCn1ncnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCNC)C1.
What is the InChIKey of (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LRJUITHSPANKCU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N6O/c1-3-22-15(18-12-19-22)11-20-8-6-14-13(10-20)4-5-16(23)21(14)9-7-17-2/h12-14,17H,3-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 320.44 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56904405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).