1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C18H28N4O2 — CID 110133527

IUPAC1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2N(C(=O)c3cc(C(C)C)[nH]n3)CCC[C@@]21C
InChIInChI=1S/C18H28N4O2/c1-12(2)14-11-15(20-19-14)17(24)21-9-6-8-18(4)16(21)7-5-10-22(18)13(3)23/h11-12,16H,5-10H2,1-4H3,(H,19,20)/t16-,18-/m0/s1
InChIKeyXFHZPYURPDTCLY-WMZOPIPTSA-N
MW332.45 g/mol
LogP2.54
Rot. Bonds2

About 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110133527) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110133527
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2N(C(=O)c3cc(C(C)C)[nH]n3)CCC[C@@]21C
InChIInChI=1S/C18H28N4O2/c1-12(2)14-11-15(20-19-14)17(24)21-9-6-8-18(4)16(21)7-5-10-22(18)13(3)23/h11-12,16H,5-10H2,1-4H3,(H,19,20)/t16-,18-/m0/s1
InChIKeyXFHZPYURPDTCLY-WMZOPIPTSA-N
XLogP2.54
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110132125
1-[(4aS,8aS)-8a-methyl-5-(1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140196
1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138263
1-[(4aS,8aR)-4a-methyl-5-(2-propan-2-ylpyrazole-3-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133563
1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140511
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138783
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 51116149
1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
CID 110141479
1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140700
1-[(4aS,8aS)-8a-methyl-5-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110141548
[3-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110900803
piperazin-1-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 82509447

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110133527) is 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@@H]2N(C(=O)c3cc(C(C)C)[nH]n3)CCC[C@@]21C.
What is the InChIKey of 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is XFHZPYURPDTCLY-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12(2)14-11-15(20-19-14)17(24)21-9-6-8-18(4)16(21)7-5-10-22(18)13(3)23/h11-12,16H,5-10H2,1-4H3,(H,19,20)/t16-,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110133527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).