(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

C26H36N4O — CID 110137227

IUPAC(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1ccccc1CN1C(=O)CCCC[C@H]2N(Cc3cccnc3N(C)C)CC[C@]21C
InChIInChI=1S/C26H36N4O/c1-20-10-5-6-11-21(20)19-30-24(31)14-8-7-13-23-26(30,2)15-17-29(23)18-22-12-9-16-27-25(22)28(3)4/h5-6,9-12,16,23H,7-8,13-15,17-19H2,1-4H3/t23-,26-/m1/s1
InChIKeyJBUZRNRTVNVIIM-ZEQKJWHPSA-N
MW420.60 g/mol
LogP4.39
Rot. Bonds5

About (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137227) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137227
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1ccccc1CN1C(=O)CCCC[C@H]2N(Cc3cccnc3N(C)C)CC[C@]21C
InChIInChI=1S/C26H36N4O/c1-20-10-5-6-11-21(20)19-30-24(31)14-8-7-13-23-26(30,2)15-17-29(23)18-22-12-9-16-27-25(22)28(3)4/h5-6,9-12,16,23H,7-8,13-15,17-19H2,1-4H3/t23-,26-/m1/s1
InChIKeyJBUZRNRTVNVIIM-ZEQKJWHPSA-N
XLogP4.39
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Related Compounds

(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137205
(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110150625
(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137209
(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 155987511
(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 175656003
(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 127252480
2-[(3aS,9aS)-4-benzyl-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 110076415
1-[(2-bromo-3-pyridinyl)methyl]piperidin-2-one
CID 58268580
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131682692
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95598584
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55692569
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137227) is (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cc1ccccc1CN1C(=O)CCCC[C@H]2N(Cc3cccnc3N(C)C)CC[C@]21C.
What is the InChIKey of (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is JBUZRNRTVNVIIM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H36N4O/c1-20-10-5-6-11-21(20)19-30-24(31)14-8-7-13-23-26(30,2)15-17-29(23)18-22-12-9-16-27-25(22)28(3)4/h5-6,9-12,16,23H,7-8,13-15,17-19H2,1-4H3/t23-,26-/m1/s1.
What are the key properties of (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 420.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).