(4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H23N9O2 — CID 70750925

IUPAC(4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C16H23N9O2/c17-16-20-21-22-25(16)9-15(27)23-5-4-13-11(8-23)1-2-14(26)24(13)6-3-12-7-18-10-19-12/h7,10-11,13H,1-6,8-9H2,(H,18,19)(H2,17,20,22)/t11-,13+/m0/s1
InChIKeyRLGNJSUXWHSQTF-WCQYABFASA-N
MW373.42 g/mol
LogP-0.94
Rot. Bonds5

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

(4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70750925) has the molecular formula C16H23N9O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70750925
Molecular FormulaC16H23N9O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C16H23N9O2/c17-16-20-21-22-25(16)9-15(27)23-5-4-13-11(8-23)1-2-14(26)24(13)6-3-12-7-18-10-19-12/h7,10-11,13H,1-6,8-9H2,(H,18,19)(H2,17,20,22)/t11-,13+/m0/s1
InChIKeyRLGNJSUXWHSQTF-WCQYABFASA-N
XLogP-0.94
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-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)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70750925) is (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Nc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RLGNJSUXWHSQTF-WCQYABFASA-N. The full InChI is InChI=1S/C16H23N9O2/c17-16-20-21-22-25(16)9-15(27)23-5-4-13-11(8-23)1-2-14(26)24(13)6-3-12-7-18-10-19-12/h7,10-11,13H,1-6,8-9H2,(H,18,19)(H2,17,20,22)/t11-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 373.42 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(5-aminotetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70750925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).