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

C18H28N4O2 — CID 110133563

IUPAC1-[(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
SMILESCC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)c1ccnn1C(C)C
InChIInChI=1S/C18H28N4O2/c1-13(2)22-15(8-10-19-22)17(24)21-12-5-7-16-18(21,4)9-6-11-20(16)14(3)23/h8,10,13,16H,5-7,9,11-12H2,1-4H3/t16-,18+/m1/s1
InChIKeyAYQXPOUXBYNGFW-AEFFLSMTSA-N
MW332.45 g/mol
LogP2.47
Rot. Bonds2

About 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

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 (PubChem CID 110133563) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110133563
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(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
SMILESCC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)c1ccnn1C(C)C
InChIInChI=1S/C18H28N4O2/c1-13(2)22-15(8-10-19-22)17(24)21-12-5-7-16-18(21,4)9-6-11-20(16)14(3)23/h8,10,13,16H,5-7,9,11-12H2,1-4H3/t16-,18+/m1/s1
InChIKeyAYQXPOUXBYNGFW-AEFFLSMTSA-N
XLogP2.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[4-(1-Adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6465121
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CID 110201569
N-[(1-cyclopentyl-3-piperidinyl)methyl]-1-methyl-N-[2-(1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide
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(4-Methylpiperidin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 39891793
2-[2-(dimethylamino)ethyl]-9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72850435
2-Cyclopentyl-9-(1-methylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72907096
9-(1-Methyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
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[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875996
2-Ethyl-6-(1-methylpyrazole-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738748
[4-[Methyl(oxan-4-yl)amino]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91916169
5-[1-(1-Ethyl-1H-pyrazole-5-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)c1ccnn1C(C)C.
What is the InChIKey of 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?
The InChIKey is AYQXPOUXBYNGFW-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(2)22-15(8-10-19-22)17(24)21-12-5-7-16-18(21,4)9-6-11-20(16)14(3)23/h8,10,13,16H,5-7,9,11-12H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 332.45 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110133563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).