1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one

C28H39N3O3 — CID 110142383

IUPAC1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCc1cc(O)cc(=O)n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C
InChIInChI=1S/C28H39N3O3/c1-21-17-24(32)19-27(34)30(21)16-10-14-26(33)31-23(18-22-11-6-4-7-12-22)20-28(2)25(31)13-8-5-9-15-29(28)3/h4,6-7,11-12,17,19,23,25,32H,5,8-10,13-16,18,20H2,1-3H3/t23-,25+,28+/m1/s1
InChIKeyCQFPKFUUEMCULX-CRRLPVGBSA-N
MW465.64 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one

1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 110142383) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID110142383
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCc1cc(O)cc(=O)n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C
InChIInChI=1S/C28H39N3O3/c1-21-17-24(32)19-27(34)30(21)16-10-14-26(33)31-23(18-22-11-6-4-7-12-22)20-28(2)25(31)13-8-5-9-15-29(28)3/h4,6-7,11-12,17,19,23,25,32H,5,8-10,13-16,18,20H2,1-3H3/t23-,25+,28+/m1/s1
InChIKeyCQFPKFUUEMCULX-CRRLPVGBSA-N
XLogP4.12
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one (CID 110142383) is 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one is Cc1cc(O)cc(=O)n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@@]2(C)[C@@H]1CCCCCN2C.
What is the InChIKey of 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is CQFPKFUUEMCULX-CRRLPVGBSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-21-17-24(32)19-27(34)30(21)16-10-14-26(33)31-23(18-22-11-6-4-7-12-22)20-28(2)25(31)13-8-5-9-15-29(28)3/h4,6-7,11-12,17,19,23,25,32H,5,8-10,13-16,18,20H2,1-3H3/t23-,25+,28+/m1/s1.
What are the key properties of 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one?
1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 465.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 110142383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).