4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one

C27H30N4O3 — CID 42365549

IUPAC4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C27H30N4O3/c32-24(14-6-10-19-8-2-1-3-9-19)30-17-15-23-20(18-30)11-7-16-31(23)27(34)25-21-12-4-5-13-22(21)26(33)29-28-25/h1-5,8-9,12-13,20,23H,6-7,10-11,14-18H2,(H,29,33)/t20-,23+/m1/s1
InChIKeyMOEPKLFGBZDSKK-OFNKIYASSA-N
MW458.56 g/mol
LogP3.40
Rot. Bonds5

About 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one

4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 42365549) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID42365549
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C27H30N4O3/c32-24(14-6-10-19-8-2-1-3-9-19)30-17-15-23-20(18-30)11-7-16-31(23)27(34)25-21-12-4-5-13-22(21)26(33)29-28-25/h1-5,8-9,12-13,20,23H,6-7,10-11,14-18H2,(H,29,33)/t20-,23+/m1/s1
InChIKeyMOEPKLFGBZDSKK-OFNKIYASSA-N
XLogP3.40
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 95579846
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
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
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
4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 71935198
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-phthalazine-1-carboxamide
CID 45178007
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
CID 153011758
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
4-[2-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 118741468

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 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) is 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one is O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is MOEPKLFGBZDSKK-OFNKIYASSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-24(14-6-10-19-8-2-1-3-9-19)30-17-15-23-20(18-30)11-7-16-31(23)27(34)25-21-12-4-5-13-22(21)26(33)29-28-25/h1-5,8-9,12-13,20,23H,6-7,10-11,14-18H2,(H,29,33)/t20-,23+/m1/s1.
What are the key properties of 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one?
4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 458.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-6-(4-phenylbutanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 42365549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).