2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one

C29H36N4O2 — CID 42499315

IUPAC2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
SMILESCC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C1
InChIInChI=1S/C29H36N4O2/c1-21(2)14-17-31-18-15-26-23(19-31)11-8-16-32(26)27(34)20-33-29(35)25-13-7-6-12-24(25)28(30-33)22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,26H,8,11,14-20H2,1-2H3/t23-,26-/m1/s1
InChIKeyIHKWOIODTIKHDZ-ZEQKJWHPSA-N
MW472.63 g/mol
LogP4.42
Rot. Bonds6

About 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one

2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one (PubChem CID 42499315) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
PubChem CID42499315
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
SMILESCC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C1
InChIInChI=1S/C29H36N4O2/c1-21(2)14-17-31-18-15-26-23(19-31)11-8-16-32(26)27(34)20-33-29(35)25-13-7-6-12-24(25)28(30-33)22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,26H,8,11,14-20H2,1-2H3/t23-,26-/m1/s1
InChIKeyIHKWOIODTIKHDZ-ZEQKJWHPSA-N
XLogP4.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one with MolForge

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Related Compounds

2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 95711456
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 126467263
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 75421935
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one
CID 26008732
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 17411281
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
CID 94637107
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
2-[2-oxo-2-[(2R)-2-propan-2-ylpyrrolidin-1-yl]ethyl]-6-phenylpyridazin-3-one
CID 94824287
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
CID 2946263

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one (CID 42499315) is 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one is CC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C1.
What is the InChIKey of 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The InChIKey is IHKWOIODTIKHDZ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-21(2)14-17-31-18-15-26-23(19-31)11-8-16-32(26)27(34)20-33-29(35)25-13-7-6-12-24(25)28(30-33)22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,26H,8,11,14-20H2,1-2H3/t23-,26-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one has a molecular weight of 472.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 42499315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).