(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H30N4O2 — CID 56882378

IUPAC(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCC(C)=N3)CC[C@H]21
InChIInChI=1S/C18H30N4O2/c1-3-4-9-22-16-8-10-20(12-15(16)5-6-17(22)23)18(24)13-21-11-7-14(2)19-21/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGTXLEUOWTGGBFY-JKSUJKDBSA-N
MW334.46 g/mol
LogP1.71
Rot. Bonds5

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

(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56882378) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56882378
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCC(C)=N3)CC[C@H]21
InChIInChI=1S/C18H30N4O2/c1-3-4-9-22-16-8-10-20(12-15(16)5-6-17(22)23)18(24)13-21-11-7-14(2)19-21/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGTXLEUOWTGGBFY-JKSUJKDBSA-N
XLogP1.71
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-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-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56882378) is (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCC(C)=N3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GTXLEUOWTGGBFY-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-3-4-9-22-16-8-10-20(12-15(16)5-6-17(22)23)18(24)13-21-11-7-14(2)19-21/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56882378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).