ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate

C16H25N3O2 — CID 90296633

IUPACethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate
SMILESCCCN1C[C@H](C(=O)OCC)C[C@@H]2Cc3[nH]ncc3C[C@H]21
InChIInChI=1S/C16H25N3O2/c1-3-5-19-10-13(16(20)21-4-2)6-11-7-14-12(8-15(11)19)9-17-18-14/h9,11,13,15H,3-8,10H2,1-2H3,(H,17,18)/t11-,13-,15-/m1/s1
InChIKeyHHVDVHHCNCAPHO-UXIGCNINSA-N
MW291.39 g/mol
LogP1.79
Rot. Bonds4

About ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate

ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate (PubChem CID 90296633) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate
PubChem CID90296633
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nameethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate
SMILESCCCN1C[C@H](C(=O)OCC)C[C@@H]2Cc3[nH]ncc3C[C@H]21
InChIInChI=1S/C16H25N3O2/c1-3-5-19-10-13(16(20)21-4-2)6-11-7-14-12(8-15(11)19)9-17-18-14/h9,11,13,15H,3-8,10H2,1-2H3,(H,17,18)/t11-,13-,15-/m1/s1
InChIKeyHHVDVHHCNCAPHO-UXIGCNINSA-N
XLogP1.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate 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 ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate?
The IUPAC name of ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate (CID 90296633) is ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate is CCCN1C[C@H](C(=O)OCC)C[C@@H]2Cc3[nH]ncc3C[C@H]21.
What is the InChIKey of ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate?
The InChIKey is HHVDVHHCNCAPHO-UXIGCNINSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-5-19-10-13(16(20)21-4-2)6-11-7-14-12(8-15(11)19)9-17-18-14/h9,11,13,15H,3-8,10H2,1-2H3,(H,17,18)/t11-,13-,15-/m1/s1.
What are the key properties of ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate?
ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate is sourced from PubChem (CID 90296633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).