(5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride

C11H22ClN3O4 — CID 46198616

IUPAC(5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride
SMILESCCCCNC1=NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12.Cl
InChIInChI=1S/C11H21N3O4.ClH/c1-2-3-4-12-11-13-5-6-7(15)8(16)9(17)10(18)14(6)11;/h6-10,15-18H,2-5H2,1H3,(H,12,13);1H/t6-,7-,8+,9-,10-;/m1./s1
InChIKeyWXDQZMSZXSIKCA-SEAWRNJESA-N
MW295.77 g/mol
LogP-1.75
Rot. Bonds3

About (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride

(5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride (PubChem CID 46198616) has the molecular formula C11H22ClN3O4 and a molecular weight of 295.77 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride.

Molecular Properties

Compound Name(5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride
PubChem CID46198616
Molecular FormulaC11H22ClN3O4
Molecular Weight295.77 g/mol
Exact Mass295.13
IUPAC Name(5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride
SMILESCCCCNC1=NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12.Cl
InChIInChI=1S/C11H21N3O4.ClH/c1-2-3-4-12-11-13-5-6-7(15)8(16)9(17)10(18)14(6)11;/h6-10,15-18H,2-5H2,1H3,(H,12,13);1H/t6-,7-,8+,9-,10-;/m1./s1
InChIKeyWXDQZMSZXSIKCA-SEAWRNJESA-N
XLogP-1.75
TPSA108.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride?
The IUPAC name of (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride (CID 46198616) is (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride.
What is the SMILES notation for (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride?
The canonical SMILES for (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride is CCCCNC1=NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12.Cl.
What is the InChIKey of (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride?
The InChIKey is WXDQZMSZXSIKCA-SEAWRNJESA-N. The full InChI is InChI=1S/C11H21N3O4.ClH/c1-2-3-4-12-11-13-5-6-7(15)8(16)9(17)10(18)14(6)11;/h6-10,15-18H,2-5H2,1H3,(H,12,13);1H/t6-,7-,8+,9-,10-;/m1./s1.
What are the key properties of (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride?
(5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of -1.75, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R,8aR)-3-(butylamino)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-5,6,7,8-tetrol;hydrochloride is sourced from PubChem (CID 46198616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).