1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea

C19H23N3O4 — CID 75529473

IUPAC1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea
SMILESCc1cccc(OC[C@H]2C[C@@H](NC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C19H23N3O4/c1-12-6-5-9-16(20-12)26-11-13-10-15(18(24)17(13)23)22-19(25)21-14-7-3-2-4-8-14/h2-9,13,15,17-18,23-24H,10-11H2,1H3,(H2,21,22,25)/t13-,15-,17-,18+/m1/s1
InChIKeyQIVBHYBLHYXIAT-UWIFEVILSA-N
MW357.41 g/mol
LogP1.70
Rot. Bonds5

About 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea

1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea (PubChem CID 75529473) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea
PubChem CID75529473
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea
SMILESCc1cccc(OC[C@H]2C[C@@H](NC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C19H23N3O4/c1-12-6-5-9-16(20-12)26-11-13-10-15(18(24)17(13)23)22-19(25)21-14-7-3-2-4-8-14/h2-9,13,15,17-18,23-24H,10-11H2,1H3,(H2,21,22,25)/t13-,15-,17-,18+/m1/s1
InChIKeyQIVBHYBLHYXIAT-UWIFEVILSA-N
XLogP1.70
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea (CID 75529473) is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea is Cc1cccc(OC[C@H]2C[C@@H](NC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea?
The InChIKey is QIVBHYBLHYXIAT-UWIFEVILSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-6-5-9-16(20-12)26-11-13-10-15(18(24)17(13)23)22-19(25)21-14-7-3-2-4-8-14/h2-9,13,15,17-18,23-24H,10-11H2,1H3,(H2,21,22,25)/t13-,15-,17-,18+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea?
1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea has a molecular weight of 357.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-phenylurea is sourced from PubChem (CID 75529473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).