N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide

C23H32N4O2 — CID 71754041

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
SMILESCC(C)n1nc(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2c1=O
InChIInChI=1S/C23H32N4O2/c1-16(2)27-23(29)19-10-4-3-9-18(19)20(25-27)14-22(28)24-15-17-8-7-13-26-12-6-5-11-21(17)26/h3-4,9-10,16-17,21H,5-8,11-15H2,1-2H3,(H,24,28)/t17-,21+/m0/s1
InChIKeyKMEJRIQNVVDBGE-LAUBAEHRSA-N
MW396.54 g/mol
LogP2.90
Rot. Bonds5

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide (PubChem CID 71754041) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
PubChem CID71754041
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
SMILESCC(C)n1nc(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2c1=O
InChIInChI=1S/C23H32N4O2/c1-16(2)27-23(29)19-10-4-3-9-18(19)20(25-27)14-22(28)24-15-17-8-7-13-26-12-6-5-11-21(17)26/h3-4,9-10,16-17,21H,5-8,11-15H2,1-2H3,(H,24,28)/t17-,21+/m0/s1
InChIKeyKMEJRIQNVVDBGE-LAUBAEHRSA-N
XLogP2.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide with MolForge

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Related Compounds

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
CID 99797244
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
CID 71708054
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 100906249
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(1-propan-2-ylindol-3-yl)butanamide
CID 71754330
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[1-(2-methoxyethyl)indol-3-yl]acetamide
CID 71753943
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethoxyphenyl)acetamide
CID 100819568
(2S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 163086551
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide
CID 99996597
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 91637612
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 100906182
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide (CID 71754041) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide is CC(C)n1nc(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2c1=O.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide?
The InChIKey is KMEJRIQNVVDBGE-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(2)27-23(29)19-10-4-3-9-18(19)20(25-27)14-22(28)24-15-17-8-7-13-26-12-6-5-11-21(17)26/h3-4,9-10,16-17,21H,5-8,11-15H2,1-2H3,(H,24,28)/t17-,21+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide has a molecular weight of 396.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide is sourced from PubChem (CID 71754041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).