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

C18H21N3O2 — CID 9070716

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H21N3O2/c22-17-15-8-4-3-7-14(15)16(19-20-17)18(23)21-10-9-12-5-1-2-6-13(12)11-21/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,22)/t12-,13+/m1/s1
InChIKeyFSSYEDURCBCUQY-OLZOCXBDSA-N
MW311.38 g/mol
LogP2.58
Rot. Bonds1

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

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one (PubChem CID 9070716) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
PubChem CID9070716
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H21N3O2/c22-17-15-8-4-3-7-14(15)16(19-20-17)18(23)21-10-9-12-5-1-2-6-13(12)11-21/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,22)/t12-,13+/m1/s1
InChIKeyFSSYEDURCBCUQY-OLZOCXBDSA-N
XLogP2.58
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 95579846
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 50960734
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
4-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124994289
8-methyl-2-(4-oxo-3H-phthalazine-1-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974829
N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166247377
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
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-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 33116238

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one (CID 9070716) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
The InChIKey is FSSYEDURCBCUQY-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17-15-8-4-3-7-14(15)16(19-20-17)18(23)21-10-9-12-5-1-2-6-13(12)11-21/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,22)/t12-,13+/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one has a molecular weight of 311.38 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 9070716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).