3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide

C21H31N3O — CID 72861323

IUPAC3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
SMILESN[C@H]1c2ccccc2C[C@@H]1NC(=O)CC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H31N3O/c22-21-17-8-2-1-6-16(17)14-18(21)23-20(25)11-10-15-7-5-13-24-12-4-3-9-19(15)24/h1-2,6,8,15,18-19,21H,3-5,7,9-14,22H2,(H,23,25)/t15-,18-,19+,21-/m0/s1
InChIKeyISSBGLRTOLMOEK-RMYQPGKMSA-N
MW341.50 g/mol
LogP2.77
Rot. Bonds4

About 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide

3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide (PubChem CID 72861323) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
PubChem CID72861323
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
SMILESN[C@H]1c2ccccc2C[C@@H]1NC(=O)CC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H31N3O/c22-21-17-8-2-1-6-16(17)14-18(21)23-20(25)11-10-15-7-5-13-24-12-4-3-9-19(15)24/h1-2,6,8,15,18-19,21H,3-5,7,9-14,22H2,(H,23,25)/t15-,18-,19+,21-/m0/s1
InChIKeyISSBGLRTOLMOEK-RMYQPGKMSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide with MolForge

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Related Compounds

N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
CID 165456832
N-[(1R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-methoxyacetamide
CID 166991162
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 138016659
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(1-methylpyrazol-4-yl)propanamide;hydrochloride
CID 154901298
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide
CID 72940889
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-cyclopentylpyrazole-3-carboxamide
CID 138011380
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(benzotriazol-1-yl)acetamide;dihydrochloride
CID 154577752
2-(2-aminocyclohexyl)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)acetamide
CID 62781118
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(6-oxo-1H-pyridin-2-yl)ethyl]propanamide
CID 119063763
(11S,11aS)-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-11-amine
CID 54082330
1-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-[2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 166258466
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide;dihydrochloride
CID 119857974

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide?
The IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide (CID 72861323) is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide.
What is the SMILES notation for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide?
The canonical SMILES for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide is N[C@H]1c2ccccc2C[C@@H]1NC(=O)CC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide?
The InChIKey is ISSBGLRTOLMOEK-RMYQPGKMSA-N. The full InChI is InChI=1S/C21H31N3O/c22-21-17-8-2-1-6-16(17)14-18(21)23-20(25)11-10-15-7-5-13-24-12-4-3-9-19(15)24/h1-2,6,8,15,18-19,21H,3-5,7,9-14,22H2,(H,23,25)/t15-,18-,19+,21-/m0/s1.
What are the key properties of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide?
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide has a molecular weight of 341.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide is sourced from PubChem (CID 72861323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).