[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone

C20H25N3O2 — CID 118754330

IUPAC[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
SMILESCc1cccc(CN2CCC[C@@H]3CN(C(=O)c4ccco4)CC[C@@H]32)n1
InChIInChI=1S/C20H25N3O2/c1-15-5-2-7-17(21-15)14-22-10-3-6-16-13-23(11-9-18(16)22)20(24)19-8-4-12-25-19/h2,4-5,7-8,12,16,18H,3,6,9-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKeyJJMDBAWZXDQWDN-AEFFLSMTSA-N
MW339.44 g/mol
LogP3.11
Rot. Bonds3

About [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone

[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone (PubChem CID 118754330) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
PubChem CID118754330
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
SMILESCc1cccc(CN2CCC[C@@H]3CN(C(=O)c4ccco4)CC[C@@H]32)n1
InChIInChI=1S/C20H25N3O2/c1-15-5-2-7-17(21-15)14-22-10-3-6-16-13-23(11-9-18(16)22)20(24)19-8-4-12-25-19/h2,4-5,7-8,12,16,18H,3,6,9-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKeyJJMDBAWZXDQWDN-AEFFLSMTSA-N
XLogP3.11
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aR,7aR)-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377284
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 124787613
[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
CID 42541930
[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377295
[(4aR,8aS)-6-(furan-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-quinolin-6-ylmethanone
CID 42432948
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
(3aS,6aR)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 125220159
formic acid;8-(furan-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155836120
1-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321893
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
(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 [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone (CID 118754330) is [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone is Cc1cccc(CN2CCC[C@@H]3CN(C(=O)c4ccco4)CC[C@@H]32)n1.
What is the InChIKey of [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
The InChIKey is JJMDBAWZXDQWDN-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-5-2-7-17(21-15)14-22-10-3-6-16-13-23(11-9-18(16)22)20(24)19-8-4-12-25-19/h2,4-5,7-8,12,16,18H,3,6,9-11,13-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 118754330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).