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

C19H23N7O4 — CID 75529462

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
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N7O4/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)/t13-,14-,17-,18+/m1/s1
InChIKeyGAYLNYRXMWQPSX-DTDBQYNISA-N
MW413.44 g/mol
LogP0.88
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

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 (PubChem CID 75529462) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 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.

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
PubChem CID75529462
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
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
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N7O4/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)/t13-,14-,17-,18+/m1/s1
InChIKeyGAYLNYRXMWQPSX-DTDBQYNISA-N
XLogP0.88
TPSA151.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 50.88
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 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?
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 (CID 75529462) 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.
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?
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 is Cc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.
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?
The InChIKey is GAYLNYRXMWQPSX-DTDBQYNISA-N. The full InChI is InChI=1S/C19H23N7O4/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)/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?
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 has a molecular weight of 413.44 g/mol, XLogP of 0.88, 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 is sourced from PubChem (CID 75529462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).