(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

C26H32N2O3 — CID 97062969

IUPAC(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
SMILESCC(=O)c1cccc(O[C@H](C)C(=O)N2CC[C@@H]3[C@H](CCCN3Cc3ccccc3)C2)c1
InChIInChI=1S/C26H32N2O3/c1-19(29)22-10-6-12-24(16-22)31-20(2)26(30)28-15-13-25-23(18-28)11-7-14-27(25)17-21-8-4-3-5-9-21/h3-6,8-10,12,16,20,23,25H,7,11,13-15,17-18H2,1-2H3/t20-,23-,25-/m1/s1
InChIKeyFFYYNQPIBDUSQY-QFZRFWILSA-N
MW420.55 g/mol
LogP4.17
Rot. Bonds6

About (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

(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 (PubChem CID 97062969) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97062969
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(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
SMILESCC(=O)c1cccc(O[C@H](C)C(=O)N2CC[C@@H]3[C@H](CCCN3Cc3ccccc3)C2)c1
InChIInChI=1S/C26H32N2O3/c1-19(29)22-10-6-12-24(16-22)31-20(2)26(30)28-15-13-25-23(18-28)11-7-14-27(25)17-21-8-4-3-5-9-21/h3-6,8-10,12,16,20,23,25H,7,11,13-15,17-18H2,1-2H3/t20-,23-,25-/m1/s1
InChIKeyFFYYNQPIBDUSQY-QFZRFWILSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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
2-(3-acetylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622024
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
[(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-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
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
2-(3-acetylphenoxy)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 122151886
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120817481
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
2-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cccc(O[C@H](C)C(=O)N2CC[C@@H]3[C@H](CCCN3Cc3ccccc3)C2)c1.
What is the InChIKey of (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?
The InChIKey is FFYYNQPIBDUSQY-QFZRFWILSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19(29)22-10-6-12-24(16-22)31-20(2)26(30)28-15-13-25-23(18-28)11-7-14-27(25)17-21-8-4-3-5-9-21/h3-6,8-10,12,16,20,23,25H,7,11,13-15,17-18H2,1-2H3/t20-,23-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97062969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).