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

C16H24ClN5O2 — CID 56883340

IUPAC(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C16H24ClN5O2/c1-18-5-7-22-14-4-6-20(9-12(14)2-3-15(22)23)16(24)11-21-10-13(17)8-19-21/h8,10,12,14,18H,2-7,9,11H2,1H3/t12-,14+/m0/s1
InChIKeyWQOTTXULIAQVDI-GXTWGEPZSA-N
MW353.85 g/mol
LogP0.60
Rot. Bonds5

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

(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56883340) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-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-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56883340
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Name(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C16H24ClN5O2/c1-18-5-7-22-14-4-6-20(9-12(14)2-3-15(22)23)16(24)11-21-10-13(17)8-19-21/h8,10,12,14,18H,2-7,9,11H2,1H3/t12-,14+/m0/s1
InChIKeyWQOTTXULIAQVDI-GXTWGEPZSA-N
XLogP0.60
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)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-(4-chloropyrazol-1-yl)acetyl]-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-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56883340) is (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-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-(4-chloropyrazol-1-yl)acetyl]-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-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WQOTTXULIAQVDI-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24ClN5O2/c1-18-5-7-22-14-4-6-20(9-12(14)2-3-15(22)23)16(24)11-21-10-13(17)8-19-21/h8,10,12,14,18H,2-7,9,11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 353.85 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56883340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).