(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

C21H29N3O2 — CID 163086551

IUPAC(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
SMILESC[C@@H](C(=O)NC[C@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H29N3O2/c1-15(24-14-17-7-2-3-9-18(17)21(24)26)20(25)22-13-16-8-6-12-23-11-5-4-10-19(16)23/h2-3,7,9,15-16,19H,4-6,8,10-14H2,1H3,(H,22,25)/t15-,16+,19+/m0/s1
InChIKeyIYBJACMENGZDPN-FRQCXROJSA-N
MW355.48 g/mol
LogP2.41
Rot. Bonds4

About (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

(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 (PubChem CID 163086551) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163086551
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(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
SMILESC[C@@H](C(=O)NC[C@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H29N3O2/c1-15(24-14-17-7-2-3-9-18(17)21(24)26)20(25)22-13-16-8-6-12-23-11-5-4-10-19(16)23/h2-3,7,9,15-16,19H,4-6,8,10-14H2,1H3,(H,22,25)/t15-,16+,19+/m0/s1
InChIKeyIYBJACMENGZDPN-FRQCXROJSA-N
XLogP2.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
(2S)-2-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92721994
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(3-oxo-1H-isoindol-2-yl)hexanamide
CID 162877545
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
(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
trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755781
(2R)-N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688940
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 125339644
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
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
(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 42506910

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C(=O)NC[C@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is IYBJACMENGZDPN-FRQCXROJSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(24-14-17-7-2-3-9-18(17)21(24)26)20(25)22-13-16-8-6-12-23-11-5-4-10-19(16)23/h2-3,7,9,15-16,19H,4-6,8,10-14H2,1H3,(H,22,25)/t15-,16+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163086551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).