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

C15H19N3O2 — CID 56865135

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)cn1
InChIInChI=1S/C15H19N3O2/c1-10-3-4-11-8-18(9-12(11)5-10)14(19)13-6-16-15(20-2)17-7-13/h3,6-7,11-12H,4-5,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyHIWRRVCOKDMXEN-NEPJUHHUSA-N
MW273.34 g/mol
LogP1.91
Rot. Bonds2

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

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone (PubChem CID 56865135) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
PubChem CID56865135
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)cn1
InChIInChI=1S/C15H19N3O2/c1-10-3-4-11-8-18(9-12(11)5-10)14(19)13-6-16-15(20-2)17-7-13/h3,6-7,11-12H,4-5,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyHIWRRVCOKDMXEN-NEPJUHHUSA-N
XLogP1.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 133111868
(2-methoxypyrimidin-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119059010
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 91791890
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56720361
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254
methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
CID 133133388
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 119065113
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 133267483

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone (CID 56865135) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)cn1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone?
The InChIKey is HIWRRVCOKDMXEN-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-3-4-11-8-18(9-12(11)5-10)14(19)13-6-16-15(20-2)17-7-13/h3,6-7,11-12H,4-5,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone has a molecular weight of 273.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 56865135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).