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

C22H29N3O2 — CID 9294544

IUPAC4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c2ccccc2c1=O
InChIInChI=1S/C22H29N3O2/c1-15(2)13-25-21(26)19-10-6-5-9-18(19)20(23-25)22(27)24-12-11-16-7-3-4-8-17(16)14-24/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyQZTCVRPSXPQKHK-DLBZAZTESA-N
MW367.49 g/mol
LogP3.70
Rot. Bonds3

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

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 9294544) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
PubChem CID9294544
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c2ccccc2c1=O
InChIInChI=1S/C22H29N3O2/c1-15(2)13-25-21(26)19-10-6-5-9-18(19)20(23-25)22(27)24-12-11-16-7-3-4-8-17(16)14-24/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyQZTCVRPSXPQKHK-DLBZAZTESA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119638650
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9489790
4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 112836332
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
CID 55501814
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (CID 9294544) is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is CC(C)Cn1nc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is QZTCVRPSXPQKHK-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29N3O2/c1-15(2)13-25-21(26)19-10-6-5-9-18(19)20(23-25)22(27)24-12-11-16-7-3-4-8-17(16)14-24/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 9294544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).