1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride

C19H25Cl2N7O4 — CID 146117840

IUPAC1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C19H23N7O4.2ClH/c1-10-16(11(2)30-24-10)22-19(29)21-14-6-13(17(27)18(14)28)8-26-9-15(23-25-26)12-4-3-5-20-7-12;;/h3-5,7,9,13-14,17-18,27-28H,6,8H2,1-2H3,(H2,21,22,29);2*1H/t13-,14-,17-,18+;;/m1../s1
InChIKeyGGJGFXMPSOPFEH-VYGUTIKGSA-N
MW486.36 g/mol
LogP1.72
Rot. Bonds5

About 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride

1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride (PubChem CID 146117840) has the molecular formula C19H25Cl2N7O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride
PubChem CID146117840
Molecular FormulaC19H25Cl2N7O4
Molecular Weight486.36 g/mol
Exact Mass485.13
IUPAC Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C19H23N7O4.2ClH/c1-10-16(11(2)30-24-10)22-19(29)21-14-6-13(17(27)18(14)28)8-26-9-15(23-25-26)12-4-3-5-20-7-12;;/h3-5,7,9,13-14,17-18,27-28H,6,8H2,1-2H3,(H2,21,22,29);2*1H/t13-,14-,17-,18+;;/m1../s1
InChIKeyGGJGFXMPSOPFEH-VYGUTIKGSA-N
XLogP1.72
TPSA151.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride?
The IUPAC name of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride (CID 146117840) is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride?
The canonical SMILES for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride is Cc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl.
What is the InChIKey of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride?
The InChIKey is GGJGFXMPSOPFEH-VYGUTIKGSA-N. The full InChI is InChI=1S/C19H23N7O4.2ClH/c1-10-16(11(2)30-24-10)22-19(29)21-14-6-13(17(27)18(14)28)8-26-9-15(23-25-26)12-4-3-5-20-7-12;;/h3-5,7,9,13-14,17-18,27-28H,6,8H2,1-2H3,(H2,21,22,29);2*1H/t13-,14-,17-,18+;;/m1../s1.
What are the key properties of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride?
1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride has a molecular weight of 486.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea;dihydrochloride is sourced from PubChem (CID 146117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).