1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea

C17H24N6O3 — CID 75529461

IUPAC1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24N6O3/c1-2-5-19-17(26)20-13-7-12(15(24)16(13)25)9-23-10-14(21-22-23)11-4-3-6-18-8-11/h3-4,6,8,10,12-13,15-16,24-25H,2,5,7,9H2,1H3,(H2,19,20,26)/t12-,13-,15-,16+/m1/s1
InChIKeyQGKVHYGOALTJQK-XOUADPBQSA-N
MW360.42 g/mol
LogP0.16
Rot. Bonds6

About 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea

1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea (PubChem CID 75529461) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea
PubChem CID75529461
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24N6O3/c1-2-5-19-17(26)20-13-7-12(15(24)16(13)25)9-23-10-14(21-22-23)11-4-3-6-18-8-11/h3-4,6,8,10,12-13,15-16,24-25H,2,5,7,9H2,1H3,(H2,19,20,26)/t12-,13-,15-,16+/m1/s1
InChIKeyQGKVHYGOALTJQK-XOUADPBQSA-N
XLogP0.16
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-propylurea?
The IUPAC name of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea (CID 75529461) is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea?
The canonical SMILES for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is QGKVHYGOALTJQK-XOUADPBQSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-2-5-19-17(26)20-13-7-12(15(24)16(13)25)9-23-10-14(21-22-23)11-4-3-6-18-8-11/h3-4,6,8,10,12-13,15-16,24-25H,2,5,7,9H2,1H3,(H2,19,20,26)/t12-,13-,15-,16+/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-propylurea?
1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3-propylurea has a molecular weight of 360.42 g/mol, XLogP of 0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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-propylurea is sourced from PubChem (CID 75529461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).