[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone

C19H19N3O — CID 97083074

IUPAC[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(-c2ccccc2)nc1)N1C[C@@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H19N3O/c23-19(22-12-15-8-4-5-9-16(15)13-22)17-10-20-18(21-11-17)14-6-2-1-3-7-14/h1-7,10-11,15-16H,8-9,12-13H2/t15-,16-/m0/s1
InChIKeyDZUUECLEGQREHN-HOTGVXAUSA-N
MW305.38 g/mol
LogP3.18
Rot. Bonds2

About [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone

[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone (PubChem CID 97083074) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
PubChem CID97083074
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(-c2ccccc2)nc1)N1C[C@@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H19N3O/c23-19(22-12-15-8-4-5-9-16(15)13-22)17-10-20-18(21-11-17)14-6-2-1-3-7-14/h1-7,10-11,15-16H,8-9,12-13H2/t15-,16-/m0/s1
InChIKeyDZUUECLEGQREHN-HOTGVXAUSA-N
XLogP3.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 50963617
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
CID 122560459
(2S,4R)-4-fluoro-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 120965571
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 72932681
6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenylpyrimidin-5-yl)methanone
CID 71968472
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-(2-phenylpyrimidin-5-yl)methanone
CID 154778886
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 44565605
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110134846

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone (CID 97083074) is [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone is O=C(c1cnc(-c2ccccc2)nc1)N1C[C@@H]2CC=CC[C@H]2C1.
What is the InChIKey of [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone?
The InChIKey is DZUUECLEGQREHN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H19N3O/c23-19(22-12-15-8-4-5-9-16(15)13-22)17-10-20-18(21-11-17)14-6-2-1-3-7-14/h1-7,10-11,15-16H,8-9,12-13H2/t15-,16-/m0/s1.
What are the key properties of [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone?
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone has a molecular weight of 305.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 97083074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).