(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one

C18H27N3O — CID 124593091

IUPAC(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O/c1-14(19)18(22)21-11-9-17-16(13-21)8-5-10-20(17)12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13,19H2,1H3/t14-,16+,17+/m0/s1
InChIKeyICTMLYJRBZTMGN-USXIJHARSA-N
MW301.43 g/mol
LogP1.85
Rot. Bonds3

About (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one

(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one (PubChem CID 124593091) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
PubChem CID124593091
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O/c1-14(19)18(22)21-11-9-17-16(13-21)8-5-10-20(17)12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13,19H2,1H3/t14-,16+,17+/m0/s1
InChIKeyICTMLYJRBZTMGN-USXIJHARSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one with MolForge

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Related Compounds

(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
(2R)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(3-acetylphenoxy)propan-1-one
CID 97062969
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 129358270
2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one
CID 81199953
(2R)-2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one;hydrochloride
CID 120873110
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
1-[(2S)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95160990
(2S)-2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-ethylpropanamide
CID 66565271
2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-methylpropanamide
CID 121226071
2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 121226156
2-amino-1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144157

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one?
The IUPAC name of (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one (CID 124593091) is (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one.
What is the SMILES notation for (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one?
The canonical SMILES for (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one is C[C@H](N)C(=O)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1.
What is the InChIKey of (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one?
The InChIKey is ICTMLYJRBZTMGN-USXIJHARSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14(19)18(22)21-11-9-17-16(13-21)8-5-10-20(17)12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13,19H2,1H3/t14-,16+,17+/m0/s1.
What are the key properties of (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one?
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one has a molecular weight of 301.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one is sourced from PubChem (CID 124593091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).