(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole

C18H26N4 — CID 56722184

IUPAC(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCC1=CC[C@@H]2CN(c3cc(C4CCNCC4)ncn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4/c1-13-2-3-15-10-22(11-16(15)8-13)18-9-17(20-12-21-18)14-4-6-19-7-5-14/h2,9,12,14-16,19H,3-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyGJBWXHMFRUXTPD-CVEARBPZSA-N
MW298.43 g/mol
LogP2.74
Rot. Bonds2

About (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56722184) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56722184
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCC1=CC[C@@H]2CN(c3cc(C4CCNCC4)ncn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4/c1-13-2-3-15-10-22(11-16(15)8-13)18-9-17(20-12-21-18)14-4-6-19-7-5-14/h2,9,12,14-16,19H,3-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyGJBWXHMFRUXTPD-CVEARBPZSA-N
XLogP2.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 56887854
methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
CID 133133388
5-(6-cyclopropylpyrimidin-4-yl)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126858092
ethane;4-methyl-6-piperidin-4-ylpyrimidine
CID 156866594
1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-ol
CID 126850197
4-cyclobutyl-6-piperidin-4-ylpyrimidine
CID 83849257
5-(6-cyclopropylpyrimidin-4-yl)-2-[(1-methylimidazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932785
5-[2-[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-methyl-1,2-oxazole
CID 126932787
5-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methyl-1,2-oxazole
CID 126933714
3-[[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole
CID 126932790
[1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-yl]methanamine
CID 126848081
5-[[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole
CID 126932774

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 56722184) is (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole is CC1=CC[C@@H]2CN(c3cc(C4CCNCC4)ncn3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is GJBWXHMFRUXTPD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N4/c1-13-2-3-15-10-22(11-16(15)8-13)18-9-17(20-12-21-18)14-4-6-19-7-5-14/h2,9,12,14-16,19H,3-8,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 298.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56722184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).