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

C18H30N4O2 — CID 56902166

IUPAC(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC1=NN(CC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)CC1
InChIInChI=1S/C18H30N4O2/c1-13(2)10-22-16-7-8-20(11-15(16)4-5-17(22)23)18(24)12-21-9-6-14(3)19-21/h13,15-16H,4-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyBUHADWZQHAEUAG-JKSUJKDBSA-N
MW334.46 g/mol
LogP1.56
Rot. Bonds4

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

(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902166) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902166
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC1=NN(CC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)CC1
InChIInChI=1S/C18H30N4O2/c1-13(2)10-22-16-7-8-20(11-15(16)4-5-17(22)23)18(24)12-21-9-6-14(3)19-21/h13,15-16H,4-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyBUHADWZQHAEUAG-JKSUJKDBSA-N
XLogP1.56
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882627
(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897896
(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56892480
(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882598
(4aS,8aR)-1-(2-methylpropyl)-6-pyridin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715897
(4aR,8aS)-6-[2-(2-hydroxy-4-oxoimidazolidin-1-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 139474219
(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70767328
6-(3-aminobutanoyl)-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 120873379
(4aS,8aR)-1-(3-aminopropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56919099
(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894721
(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734634

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902166) is (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC1=NN(CC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)CC1.
What is the InChIKey of (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BUHADWZQHAEUAG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)10-22-16-7-8-20(11-15(16)4-5-17(22)23)18(24)12-21-9-6-14(3)19-21/h13,15-16H,4-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).