[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone

C20H31N5O3 — CID 165422786

IUPAC[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cnc(N2C[C@@H]3[C@H](O)[C@@H](N)[C@H](C)[C@H](C(=O)N4CCCCC4)[C@H]3C2)nc1
InChIInChI=1S/C20H31N5O3/c1-12-16(19(27)24-6-4-3-5-7-24)14-10-25(11-15(14)18(26)17(12)21)20-22-8-13(28-2)9-23-20/h8-9,12,14-18,26H,3-7,10-11,21H2,1-2H3/t12-,14+,15+,16+,17+,18+/m1/s1
InChIKeyYNPQZCUFDQIYNZ-JKOZEPOUSA-N
MW389.50 g/mol
LogP0.50
Rot. Bonds3

About [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone

[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone (PubChem CID 165422786) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone
PubChem CID165422786
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cnc(N2C[C@@H]3[C@H](O)[C@@H](N)[C@H](C)[C@H](C(=O)N4CCCCC4)[C@H]3C2)nc1
InChIInChI=1S/C20H31N5O3/c1-12-16(19(27)24-6-4-3-5-7-24)14-10-25(11-15(14)18(26)17(12)21)20-22-8-13(28-2)9-23-20/h8-9,12,14-18,26H,3-7,10-11,21H2,1-2H3/t12-,14+,15+,16+,17+,18+/m1/s1
InChIKeyYNPQZCUFDQIYNZ-JKOZEPOUSA-N
XLogP0.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 154883318
1-(5-methoxypyrimidin-2-yl)azetidin-3-ol
CID 118346552
2-(azetidin-1-yl)-5-methoxypyrimidine
CID 163343627
N-[1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166605954
N-ethyl-1-(5-methoxypyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 134697949
N-[1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]cyclobutanecarboxamide
CID 171335318
(3S,4R)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine
CID 133134026
(3R,4S)-1-(5-methoxypyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-amine;dihydrochloride
CID 154898279
2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171992978
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109264955
piperidin-1-yl-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146162
2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]propan-2-ol
CID 172899246

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone (CID 165422786) is [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone is COc1cnc(N2C[C@@H]3[C@H](O)[C@@H](N)[C@H](C)[C@H](C(=O)N4CCCCC4)[C@H]3C2)nc1.
What is the InChIKey of [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is YNPQZCUFDQIYNZ-JKOZEPOUSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-12-16(19(27)24-6-4-3-5-7-24)14-10-25(11-15(14)18(26)17(12)21)20-22-8-13(28-2)9-23-20/h8-9,12,14-18,26H,3-7,10-11,21H2,1-2H3/t12-,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone?
[(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 389.50 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,6S,7S,7aR)-6-amino-7-hydroxy-2-(5-methoxypyrimidin-2-yl)-5-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 165422786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).