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

C21H32N2O3 — CID 72940889

IUPAC3-[(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
SMILESO=C(CC[C@@H]1CCCN2CCCC[C@H]12)N[C@@H](CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H32N2O3/c24-15-18(21(26)17-7-2-1-3-8-17)22-20(25)12-11-16-9-6-14-23-13-5-4-10-19(16)23/h1-3,7-8,16,18-19,21,24,26H,4-6,9-15H2,(H,22,25)/t16-,18-,19+,21-/m0/s1
InChIKeyAAUCASRZVZJRIY-ROPHOZQPSA-N
MW360.50 g/mol
LogP2.24
Rot. Bonds7

About 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

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 (PubChem CID 72940889) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 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)-1,3-dihydroxy-1-phenylpropan-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)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide
PubChem CID72940889
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[(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
SMILESO=C(CC[C@@H]1CCCN2CCCC[C@H]12)N[C@@H](CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H32N2O3/c24-15-18(21(26)17-7-2-1-3-8-17)22-20(25)12-11-16-9-6-14-23-13-5-4-10-19(16)23/h1-3,7-8,16,18-19,21,24,26H,4-6,9-15H2,(H,22,25)/t16-,18-,19+,21-/m0/s1
InChIKeyAAUCASRZVZJRIY-ROPHOZQPSA-N
XLogP2.24
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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)-1,3-dihydroxy-1-phenylpropan-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)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide (CID 72940889) is 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.
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)-1,3-dihydroxy-1-phenylpropan-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)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide is O=C(CC[C@@H]1CCCN2CCCC[C@H]12)N[C@@H](CO)[C@@H](O)c1ccccc1.
What is the InChIKey of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide?
The InChIKey is AAUCASRZVZJRIY-ROPHOZQPSA-N. The full InChI is InChI=1S/C21H32N2O3/c24-15-18(21(26)17-7-2-1-3-8-17)22-20(25)12-11-16-9-6-14-23-13-5-4-10-19(16)23/h1-3,7-8,16,18-19,21,24,26H,4-6,9-15H2,(H,22,25)/t16-,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)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide?
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 has a molecular weight of 360.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 72940889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).