methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate

C23H29N3O2 — CID 133420760

IUPACmethyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC3C(CCCN3Cc3ccccc3)C2)nc1C
InChIInChI=1S/C23H29N3O2/c1-17-20(23(27)28-2)10-11-22(24-17)26-14-12-21-19(16-26)9-6-13-25(21)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,19,21H,6,9,12-16H2,1-2H3
InChIKeyHCHHHOHFVSEHSS-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.67
Rot. Bonds4

About methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate

methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate (PubChem CID 133420760) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
PubChem CID133420760
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Namemethyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC3C(CCCN3Cc3ccccc3)C2)nc1C
InChIInChI=1S/C23H29N3O2/c1-17-20(23(27)28-2)10-11-22(24-17)26-14-12-21-19(16-26)9-6-13-25(21)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,19,21H,6,9,12-16H2,1-2H3
InChIKeyHCHHHOHFVSEHSS-UHFFFAOYSA-N
XLogP3.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylate
CID 133420753
methyl 6-[(3R)-3-aminopiperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 102986351
methyl 6-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-2-methylpyridine-3-carboxylate
CID 133421229
methyl 6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 113337632
methyl 6-[4-(benzylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 133432193
methyl 6-(3-ethoxycarbonylpiperidin-1-yl)-2-methylpyridine-3-carboxylate
CID 133391396
6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile
CID 133420764
methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
CID 57041512
methyl 2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyridine-3-carboxylate
CID 133465271
5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile
CID 124572031
[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 129358270
(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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate (CID 133420760) is methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(N2CCC3C(CCCN3Cc3ccccc3)C2)nc1C.
What is the InChIKey of methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate?
The InChIKey is HCHHHOHFVSEHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17-20(23(27)28-2)10-11-22(24-17)26-14-12-21-19(16-26)9-6-13-25(21)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,19,21H,6,9,12-16H2,1-2H3.
What are the key properties of methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate?
methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 133420760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).