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

C21H27N3O2 — CID 26008732

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one
SMILESCCCn1nc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O2/c1-2-13-24-20(25)17-11-5-4-10-16(17)19(22-24)21(26)23-14-7-9-15-8-3-6-12-18(15)23/h4-5,10-11,15,18H,2-3,6-9,12-14H2,1H3/t15-,18-/m1/s1
InChIKeyFWYOHQOWWGHGRM-CRAIPNDOSA-N
MW353.47 g/mol
LogP3.60
Rot. Bonds3

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

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one (PubChem CID 26008732) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one
PubChem CID26008732
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one
SMILESCCCn1nc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O2/c1-2-13-24-20(25)17-11-5-4-10-16(17)19(22-24)21(26)23-14-7-9-15-8-3-6-12-18(15)23/h4-5,10-11,15,18H,2-3,6-9,12-14H2,1H3/t15-,18-/m1/s1
InChIKeyFWYOHQOWWGHGRM-CRAIPNDOSA-N
XLogP3.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
CID 94637107
4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
4-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 95582769
2-ethyl-4-(2-phenylpyrrolidine-1-carbonyl)phthalazin-1-one
CID 75459961
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 95579846
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-propylphthalazin-1-one
CID 2594981
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
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 24567052
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
N-cyclopropyl-N-(4-methylcyclohexyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55594846
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one (CID 26008732) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one is CCCn1nc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c2ccccc2c1=O.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one?
The InChIKey is FWYOHQOWWGHGRM-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-13-24-20(25)17-11-5-4-10-16(17)19(22-24)21(26)23-14-7-9-15-8-3-6-12-18(15)23/h4-5,10-11,15,18H,2-3,6-9,12-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one is sourced from PubChem (CID 26008732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).