(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C24H30N2O3 — CID 110136006

IUPAC(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1cccc(CN2C[C@@H](c3ccccc3)[C@@H]3NC(=O)CCCC[C@H]32)c1OC
InChIInChI=1S/C24H30N2O3/c1-28-21-13-8-11-18(24(21)29-2)15-26-16-19(17-9-4-3-5-10-17)23-20(26)12-6-7-14-22(27)25-23/h3-5,8-11,13,19-20,23H,6-7,12,14-16H2,1-2H3,(H,25,27)/t19-,20+,23-/m0/s1
InChIKeyHKRJZBXHVNTADT-MZKRTTBSSA-N
MW394.51 g/mol
LogP3.73
Rot. Bonds5

About (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110136006) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110136006
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1cccc(CN2C[C@@H](c3ccccc3)[C@@H]3NC(=O)CCCC[C@H]32)c1OC
InChIInChI=1S/C24H30N2O3/c1-28-21-13-8-11-18(24(21)29-2)15-26-16-19(17-9-4-3-5-10-17)23-20(26)12-6-7-14-22(27)25-23/h3-5,8-11,13,19-20,23H,6-7,12,14-16H2,1-2H3,(H,25,27)/t19-,20+,23-/m0/s1
InChIKeyHKRJZBXHVNTADT-MZKRTTBSSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8aR,11aS)-1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201577
(2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136462
1-[(2,3-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895888
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
CID 10343107
(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925338
(7R)-7-(2,6-dimethoxyphenyl)azepan-2-one
CID 129395184
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129350845
3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
CID 92600917
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110136006) is (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is COc1cccc(CN2C[C@@H](c3ccccc3)[C@@H]3NC(=O)CCCC[C@H]32)c1OC.
What is the InChIKey of (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is HKRJZBXHVNTADT-MZKRTTBSSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-28-21-13-8-11-18(24(21)29-2)15-26-16-19(17-9-4-3-5-10-17)23-20(26)12-6-7-14-22(27)25-23/h3-5,8-11,13,19-20,23H,6-7,12,14-16H2,1-2H3,(H,25,27)/t19-,20+,23-/m0/s1.
What are the key properties of (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 394.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).