1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one

C20H28N2O2 — CID 56856589

IUPAC1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
SMILESCC(=O)N1CC[C@H]2[C@H](CCCN2C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C20H28N2O2/c1-16(23)21-14-12-19-18(15-21)10-6-13-22(19)20(24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-15H2,1H3/t18-,19+/m1/s1
InChIKeyHFBPNUOGEZJECY-MOPGFXCFSA-N
MW328.46 g/mol
LogP2.87
Rot. Bonds4

About 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one

1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one (PubChem CID 56856589) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
PubChem CID56856589
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
SMILESCC(=O)N1CC[C@H]2[C@H](CCCN2C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C20H28N2O2/c1-16(23)21-14-12-19-18(15-21)10-6-13-22(19)20(24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-15H2,1H3/t18-,19+/m1/s1
InChIKeyHFBPNUOGEZJECY-MOPGFXCFSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one
CID 42365549
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 56855519
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
CID 93394731
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 70414629

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 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) is 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one is CC(=O)N1CC[C@H]2[C@H](CCCN2C(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one?
The InChIKey is HFBPNUOGEZJECY-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-16(23)21-14-12-19-18(15-21)10-6-13-22(19)20(24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one?
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one has a molecular weight of 328.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 56856589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).