1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone

C20H29N3O2 — CID 110136247

IUPAC1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H29N3O2/c1-15(24)22-14-12-19-18(22)7-5-4-6-13-23(19)20(25)16-8-10-17(11-9-16)21(2)3/h8-11,18-19H,4-7,12-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyXOJFQVBZGKABTI-MOPGFXCFSA-N
MW343.47 g/mol
LogP2.76
Rot. Bonds2

About 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone

1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (PubChem CID 110136247) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
PubChem CID110136247
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H29N3O2/c1-15(24)22-14-12-19-18(22)7-5-4-6-13-23(19)20(25)16-8-10-17(11-9-16)21(2)3/h8-11,18-19H,4-7,12-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyXOJFQVBZGKABTI-MOPGFXCFSA-N
XLogP2.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone with MolForge

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 116639422
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
[4-(dimethylamino)phenyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 110744503
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 110145133
(2S)-N-(2,2-difluoroethyl)-1-[4-(dimethylamino)benzoyl]piperidine-2-carboxamide
CID 138017230
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 59285813
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 42953210
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
[4-(dimethylamino)phenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704311

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The IUPAC name of 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (CID 110136247) is 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is CC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The InChIKey is XOJFQVBZGKABTI-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(24)22-14-12-19-18(22)7-5-4-6-13-23(19)20(25)16-8-10-17(11-9-16)21(2)3/h8-11,18-19H,4-7,12-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone has a molecular weight of 343.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is sourced from PubChem (CID 110136247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).