(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride

C17H27Cl2N5O3 — CID 146117792

IUPAC(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride
SMILESCc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C17H25N5O3.2ClH/c1-9-13(10(2)25-20-9)6-18-14-5-12(16(23)17(14)24)7-22-8-15(19-21-22)11-3-4-11;;/h8,11-12,14,16-18,23-24H,3-7H2,1-2H3;2*1H/t12-,14-,16-,17+;;/m1../s1
InChIKeyVWBRSNRULNDNCW-GHEKCZNHSA-N
MW420.34 g/mol
LogP1.50
Rot. Bonds6

About (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride

(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride (PubChem CID 146117792) has the molecular formula C17H27Cl2N5O3 and a molecular weight of 420.34 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride
PubChem CID146117792
Molecular FormulaC17H27Cl2N5O3
Molecular Weight420.34 g/mol
Exact Mass419.15
IUPAC Name(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride
SMILESCc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C17H25N5O3.2ClH/c1-9-13(10(2)25-20-9)6-18-14-5-12(16(23)17(14)24)7-22-8-15(19-21-22)11-3-4-11;;/h8,11-12,14,16-18,23-24H,3-7H2,1-2H3;2*1H/t12-,14-,16-,17+;;/m1../s1
InChIKeyVWBRSNRULNDNCW-GHEKCZNHSA-N
XLogP1.50
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride?
The IUPAC name of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride (CID 146117792) is (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride?
The canonical SMILES for (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride is Cc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O.Cl.Cl.
What is the InChIKey of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride?
The InChIKey is VWBRSNRULNDNCW-GHEKCZNHSA-N. The full InChI is InChI=1S/C17H25N5O3.2ClH/c1-9-13(10(2)25-20-9)6-18-14-5-12(16(23)17(14)24)7-22-8-15(19-21-22)11-3-4-11;;/h8,11-12,14,16-18,23-24H,3-7H2,1-2H3;2*1H/t12-,14-,16-,17+;;/m1../s1.
What are the key properties of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride?
(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentane-1,2-diol;dihydrochloride is sourced from PubChem (CID 146117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).