[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone

C21H30N2O2 — CID 129358270

IUPAC[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
SMILESCOCC1(C(=O)N2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O2/c1-25-16-21(10-11-21)20(24)23-13-9-19-18(15-23)8-5-12-22(19)14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+/m0/s1
InChIKeyFUKBRGUGVVWCDB-RBUKOAKNSA-N
MW342.48 g/mol
LogP2.93
Rot. Bonds5

About [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone

[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone (PubChem CID 129358270) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
PubChem CID129358270
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
SMILESCOCC1(C(=O)N2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O2/c1-25-16-21(10-11-21)20(24)23-13-9-19-18(15-23)8-5-12-22(19)14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+/m0/s1
InChIKeyFUKBRGUGVVWCDB-RBUKOAKNSA-N
XLogP2.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone with MolForge

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Related Compounds

(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
(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
[4-(methoxymethyl)piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 120622590
(3-benzylpyrrolidin-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120622597
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
(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
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95199823
methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
CID 133420760
[4-(methoxymethyl)piperidin-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 120619182

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The IUPAC name of [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone (CID 129358270) is [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone.
What is the SMILES notation for [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The canonical SMILES for [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone is COCC1(C(=O)N2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)CC1.
What is the InChIKey of [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The InChIKey is FUKBRGUGVVWCDB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-25-16-21(10-11-21)20(24)23-13-9-19-18(15-23)8-5-12-22(19)14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone has a molecular weight of 342.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone is sourced from PubChem (CID 129358270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).