1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C28H32N4O4 — CID 56857600

IUPAC1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccccc2C(=O)N2CCC[C@@H]3CN(C(=O)CCc4ccccc4)CC[C@H]32)C(=O)N1
InChIInChI=1S/C28H32N4O4/c33-25-15-18-32(28(36)29-25)24-11-5-4-10-22(24)27(35)31-16-6-9-21-19-30(17-14-23(21)31)26(34)13-12-20-7-2-1-3-8-20/h1-5,7-8,10-11,21,23H,6,9,12-19H2,(H,29,33,36)/t21-,23-/m1/s1
InChIKeyGETMTUOSVXXZFD-FYYLOGMGSA-N
MW488.59 g/mol
LogP3.22
Rot. Bonds5

About 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 56857600) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID56857600
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccccc2C(=O)N2CCC[C@@H]3CN(C(=O)CCc4ccccc4)CC[C@H]32)C(=O)N1
InChIInChI=1S/C28H32N4O4/c33-25-15-18-32(28(36)29-25)24-11-5-4-10-22(24)27(35)31-16-6-9-21-19-30(17-14-23(21)31)26(34)13-12-20-7-2-1-3-8-20/h1-5,7-8,10-11,21,23H,6,9,12-19H2,(H,29,33,36)/t21-,23-/m1/s1
InChIKeyGETMTUOSVXXZFD-FYYLOGMGSA-N
XLogP3.22
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione 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
1-[2-[(2R)-2-pyridin-2-ylpyrrolidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 95874922
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
3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
CID 93394731
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134485
(4aR,7aR)-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 99794215
1-(3-phenylpropanoyl)piperidine-3-carbaldehyde
CID 82023420
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 56857600) is 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2ccccc2C(=O)N2CCC[C@@H]3CN(C(=O)CCc4ccccc4)CC[C@H]32)C(=O)N1.
What is the InChIKey of 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is GETMTUOSVXXZFD-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-25-15-18-32(28(36)29-25)24-11-5-4-10-22(24)27(35)31-16-6-9-21-19-30(17-14-23(21)31)26(34)13-12-20-7-2-1-3-8-20/h1-5,7-8,10-11,21,23H,6,9,12-19H2,(H,29,33,36)/t21-,23-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 488.59 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aR)-6-(3-phenylpropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 56857600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).