[(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

C23H30N4O — CID 92594913

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]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)c(C)n1
InChIInChI=1S/C23H30N4O/c1-16-19(14-24-17(2)25-16)23(28)27-15-20(18-10-6-4-7-11-18)22-21(27)12-8-5-9-13-26(22)3/h4,6-7,10-11,14,20-22H,5,8-9,12-13,15H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyBQNLKABRNSVNHX-BDTNDASRSA-N
MW378.52 g/mol
LogP3.58
Rot. Bonds2

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]-(2,4-dimethylpyrimidin-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]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 92594913) has the molecular formula C23H30N4O and a molecular weight of 378.52 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]-(2,4-dimethylpyrimidin-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]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID92594913
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
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]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)c(C)n1
InChIInChI=1S/C23H30N4O/c1-16-19(14-24-17(2)25-16)23(28)27-15-20(18-10-6-4-7-11-18)22-21(27)12-8-5-9-13-26(22)3/h4,6-7,10-11,14,20-22H,5,8-9,12-13,15H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyBQNLKABRNSVNHX-BDTNDASRSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 92605418
[(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
[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 110137684
[(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
[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 92594909
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
[(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
N-cyclooctyl-2,4-dimethylpyrimidine-5-carboxamide
CID 66877554
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 70764712
1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836362

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]-(2,4-dimethylpyrimidin-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]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 92594913) 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]-(2,4-dimethylpyrimidin-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]-(2,4-dimethylpyrimidin-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]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)c(C)n1.
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]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is BQNLKABRNSVNHX-BDTNDASRSA-N. The full InChI is InChI=1S/C23H30N4O/c1-16-19(14-24-17(2)25-16)23(28)27-15-20(18-10-6-4-7-11-18)22-21(27)12-8-5-9-13-26(22)3/h4,6-7,10-11,14,20-22H,5,8-9,12-13,15H2,1-3H3/t20-,21+,22-/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]-(2,4-dimethylpyrimidin-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]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 378.52 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 92594913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).