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

C19H27Cl3N6O3 — CID 146117798

IUPAC(1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride
SMILESCc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl.Cl
InChIInChI=1S/C19H24N6O3.3ClH/c1-11-15(12(2)28-23-11)8-21-16-6-14(18(26)19(16)27)9-25-10-17(22-24-25)13-4-3-5-20-7-13;;;/h3-5,7,10,14,16,18-19,21,26-27H,6,8-9H2,1-2H3;3*1H/t14-,16-,18-,19+;;;/m1.../s1
InChIKeyCGUQOBAJHSYFKB-NJBFSNIUSA-N
MW493.82 g/mol
LogP2.11
Rot. Bonds6

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

(1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride (PubChem CID 146117798) has the molecular formula C19H27Cl3N6O3 and a molecular weight of 493.82 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride
PubChem CID146117798
Molecular FormulaC19H27Cl3N6O3
Molecular Weight493.82 g/mol
Exact Mass492.12
IUPAC Name(1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride
SMILESCc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl.Cl
InChIInChI=1S/C19H24N6O3.3ClH/c1-11-15(12(2)28-23-11)8-21-16-6-14(18(26)19(16)27)9-25-10-17(22-24-25)13-4-3-5-20-7-13;;;/h3-5,7,10,14,16,18-19,21,26-27H,6,8-9H2,1-2H3;3*1H/t14-,16-,18-,19+;;;/m1.../s1
InChIKeyCGUQOBAJHSYFKB-NJBFSNIUSA-N
XLogP2.11
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.82
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride?
The IUPAC name of (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride (CID 146117798) is (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride?
The canonical SMILES for (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride is Cc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl.Cl.
What is the InChIKey of (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride?
The InChIKey is CGUQOBAJHSYFKB-NJBFSNIUSA-N. The full InChI is InChI=1S/C19H24N6O3.3ClH/c1-11-15(12(2)28-23-11)8-21-16-6-14(18(26)19(16)27)9-25-10-17(22-24-25)13-4-3-5-20-7-13;;;/h3-5,7,10,14,16,18-19,21,26-27H,6,8-9H2,1-2H3;3*1H/t14-,16-,18-,19+;;;/m1.../s1.
What are the key properties of (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride?
(1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride has a molecular weight of 493.82 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentane-1,2-diol;trihydrochloride is sourced from PubChem (CID 146117798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).