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

C23H31N5O — CID 92608252

IUPAC[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
SMILESCN(C)c1ncc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)cn1
InChIInChI=1S/C23H31N5O/c1-26(2)23-24-14-18(15-25-23)22(29)28-16-19(17-10-6-4-7-11-17)21-20(28)12-8-5-9-13-27(21)3/h4,6-7,10-11,14-15,19-21H,5,8-9,12-13,16H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyPXEJEFBPQZGPCP-HBMCJLEFSA-N
MW393.54 g/mol
LogP3.03
Rot. Bonds3

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

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone (PubChem CID 92608252) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
PubChem CID92608252
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
SMILESCN(C)c1ncc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)cn1
InChIInChI=1S/C23H31N5O/c1-26(2)23-24-14-18(15-25-23)22(29)28-16-19(17-10-6-4-7-11-17)21-20(28)12-8-5-9-13-27(21)3/h4,6-7,10-11,14-15,19-21H,5,8-9,12-13,16H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyPXEJEFBPQZGPCP-HBMCJLEFSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 92608248
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 92594913
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 92605418
1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
CID 92586720
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone
CID 92588172
1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92583643
[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
CID 92608310
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92608271
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
(3R,3aS,9aR)-4-methyl-3-phenyl-1-pyridin-3-ylsulfonyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine
CID 92608253
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 92608279
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 110137979

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone (CID 92608252) is [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone is CN(C)c1ncc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)cn1.
What is the InChIKey of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The InChIKey is PXEJEFBPQZGPCP-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H31N5O/c1-26(2)23-24-14-18(15-25-23)22(29)28-16-19(17-10-6-4-7-11-17)21-20(28)12-8-5-9-13-27(21)3/h4,6-7,10-11,14-15,19-21H,5,8-9,12-13,16H2,1-3H3/t19-,20+,21-/m0/s1.
What are the key properties of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone has a molecular weight of 393.54 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 92608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).