(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C20H31N7O5 — CID 172910809

IUPAC(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4ncnc5nc[nH]c45)C[C@@H]3C[C@H]2O)CC1.O=CO.O=CO
InChIInChI=1S/C18H27N7O.2CH2O2/c1-23-2-4-24(5-3-23)14-6-12-8-25(9-13(12)7-15(14)26)18-16-17(20-10-19-16)21-11-22-18;2*2-1-3/h10-15,26H,2-9H2,1H3,(H,19,20,21,22);2*1H,(H,2,3)/t12-,13+,14-,15-;;/m1../s1
InChIKeyIZOGOIPEVJUNPW-KXWVDFCNSA-N
MW449.51 g/mol
LogP-0.42
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172910809) has the molecular formula C20H31N7O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172910809
Molecular FormulaC20H31N7O5
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4ncnc5nc[nH]c45)C[C@@H]3C[C@H]2O)CC1.O=CO.O=CO
InChIInChI=1S/C18H27N7O.2CH2O2/c1-23-2-4-24(5-3-23)14-6-12-8-25(9-13(12)7-15(14)26)18-16-17(20-10-19-16)21-11-22-18;2*2-1-3/h10-15,26H,2-9H2,1H3,(H,19,20,21,22);2*1H,(H,2,3)/t12-,13+,14-,15-;;/m1../s1
InChIKeyIZOGOIPEVJUNPW-KXWVDFCNSA-N
XLogP-0.42
TPSA159.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912960
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668524
2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 70753701
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate
CID 78982809
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylic acid
CID 168692424
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (CID 172910809) is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is CN1CCN([C@@H]2C[C@@H]3CN(c4ncnc5nc[nH]c45)C[C@@H]3C[C@H]2O)CC1.O=CO.O=CO.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is IZOGOIPEVJUNPW-KXWVDFCNSA-N. The full InChI is InChI=1S/C18H27N7O.2CH2O2/c1-23-2-4-24(5-3-23)14-6-12-8-25(9-13(12)7-15(14)26)18-16-17(20-10-19-16)21-11-22-18;2*2-1-3/h10-15,26H,2-9H2,1H3,(H,19,20,21,22);2*1H,(H,2,3)/t12-,13+,14-,15-;;/m1../s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 449.51 g/mol, XLogP of -0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172910809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).