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

C21H29N3O2 — CID 129490807

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CN1Cc2ccccc2C1=O
InChIInChI=1S/C21H29N3O2/c1-22(13-17-8-6-12-23-11-5-4-10-19(17)23)20(25)15-24-14-16-7-2-3-9-18(16)21(24)26/h2-3,7,9,17,19H,4-6,8,10-15H2,1H3/t17-,19-/m0/s1
InChIKeyYDTPMMLDERXFRH-HKUYNNGSSA-N
MW355.48 g/mol
LogP2.37
Rot. Bonds4

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

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 129490807) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
PubChem CID129490807
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CN1Cc2ccccc2C1=O
InChIInChI=1S/C21H29N3O2/c1-22(13-17-8-6-12-23-11-5-4-10-19(17)23)20(25)15-24-14-16-7-2-3-9-18(16)21(24)26/h2-3,7,9,17,19H,4-6,8,10-15H2,1H3/t17-,19-/m0/s1
InChIKeyYDTPMMLDERXFRH-HKUYNNGSSA-N
XLogP2.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide
CID 110206587
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 162888966
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide
CID 162877545
(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-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 162887653
(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 126418485
2-methyl-2-[methyl-[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119200744
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 129490734
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-methylacetamide
CID 126418710
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(1-methylindol-3-yl)propanamide
CID 110208151
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 124939225
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 129490756

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide (CID 129490807) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide is CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CN1Cc2ccccc2C1=O.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The InChIKey is YDTPMMLDERXFRH-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-22(13-17-8-6-12-23-11-5-4-10-19(17)23)20(25)15-24-14-16-7-2-3-9-18(16)21(24)26/h2-3,7,9,17,19H,4-6,8,10-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 355.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 129490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).