1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C24H34N4O — CID 26326382

IUPAC1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C24H34N4O/c1-18-22(19(2)26-25-18)10-11-24(29)28-14-6-9-21-17-27(16-13-23(21)28)15-12-20-7-4-3-5-8-20/h3-5,7-8,21,23H,6,9-17H2,1-2H3,(H,25,26)/t21-,23+/m1/s1
InChIKeyVIXNNRKVIFLLBK-GGAORHGYSA-N
MW394.56 g/mol
LogP3.51
Rot. Bonds6

About 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 26326382) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
PubChem CID26326382
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C24H34N4O/c1-18-22(19(2)26-25-18)10-11-24(29)28-14-6-9-21-17-27(16-13-23(21)28)15-12-20-7-4-3-5-8-20/h3-5,7-8,21,23H,6,9-17H2,1-2H3,(H,25,26)/t21-,23+/m1/s1
InChIKeyVIXNNRKVIFLLBK-GGAORHGYSA-N
XLogP3.51
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
CID 42482748
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781047
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2-phenylazetidin-1-yl)propan-1-one
CID 146089571
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[4-(furan-2-yl)phenyl]methanone
CID 26343798
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 86790075
3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
CID 93394731
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]propanamide
CID 97435702
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 84613412
(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125020064
1-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 110107682

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 26326382) is 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The InChIKey is VIXNNRKVIFLLBK-GGAORHGYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-18-22(19(2)26-25-18)10-11-24(29)28-14-6-9-21-17-27(16-13-23(21)28)15-12-20-7-4-3-5-8-20/h3-5,7-8,21,23H,6,9-17H2,1-2H3,(H,25,26)/t21-,23+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 394.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 26326382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).