1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one

C26H29N3O3 — CID 98793331

IUPAC1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one
SMILESO=C(c1ccc(Cn2ccccc2=O)o1)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1
InChIInChI=1S/C26H29N3O3/c30-25-10-4-5-14-28(25)19-22-11-12-24(32-22)26(31)29-16-13-23-21(18-29)9-6-15-27(23)17-20-7-2-1-3-8-20/h1-5,7-8,10-12,14,21,23H,6,9,13,15-19H2/t21-,23-/m1/s1
InChIKeyRCTGAWVVXCJCAZ-FYYLOGMGSA-N
MW431.54 g/mol
LogP3.62
Rot. Bonds5

About 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one

1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one (PubChem CID 98793331) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one
PubChem CID98793331
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one
SMILESO=C(c1ccc(Cn2ccccc2=O)o1)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1
InChIInChI=1S/C26H29N3O3/c30-25-10-4-5-14-28(25)19-22-11-12-24(32-22)26(31)29-16-13-23-21(18-29)9-6-15-27(23)17-20-7-2-1-3-8-20/h1-5,7-8,10-12,14,21,23H,6,9,13,15-19H2/t21-,23-/m1/s1
InChIKeyRCTGAWVVXCJCAZ-FYYLOGMGSA-N
XLogP3.62
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[(4aR,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 97082289
(3S)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 124703095
1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 71899552
(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152047
1-[[5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 124589659
(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
1-[[5-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 134024817
N-cyclopropyl-2-[4-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperazin-1-yl]acetamide
CID 134024734
1-[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)furan-2-yl]methyl]pyridin-2-one
CID 134024324
1-[[5-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 96513043
1-[[5-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 119597097

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one (CID 98793331) is 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one is O=C(c1ccc(Cn2ccccc2=O)o1)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1.
What is the InChIKey of 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one?
The InChIKey is RCTGAWVVXCJCAZ-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-25-10-4-5-14-28(25)19-22-11-12-24(32-22)26(31)29-16-13-23-21(18-29)9-6-15-27(23)17-20-7-2-1-3-8-20/h1-5,7-8,10-12,14,21,23H,6,9,13,15-19H2/t21-,23-/m1/s1.
What are the key properties of 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one?
1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one is sourced from PubChem (CID 98793331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).