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

C16H26N6O2 — CID 56908395

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21
InChIInChI=1S/C16H26N6O2/c17-6-9-22-14-5-8-20(10-13(14)3-4-16(22)24)15(23)2-1-7-21-12-18-11-19-21/h11-14H,1-10,17H2/t13-,14+/m0/s1
InChIKeyIKOJUVDQZCGJOI-UONOGXRCSA-N
MW334.42 g/mol
LogP-0.14
Rot. Bonds6

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

(4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56908395) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56908395
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21
InChIInChI=1S/C16H26N6O2/c17-6-9-22-14-5-8-20(10-13(14)3-4-16(22)24)15(23)2-1-7-21-12-18-11-19-21/h11-14H,1-10,17H2/t13-,14+/m0/s1
InChIKeyIKOJUVDQZCGJOI-UONOGXRCSA-N
XLogP-0.14
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56908395) is (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is IKOJUVDQZCGJOI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N6O2/c17-6-9-22-14-5-8-20(10-13(14)3-4-16(22)24)15(23)2-1-7-21-12-18-11-19-21/h11-14H,1-10,17H2/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56908395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).