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

C16H25N3O4 — CID 75529474

IUPAC1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1C[C@H](COc2cccc(C)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N3O4/c1-3-7-17-16(22)19-12-8-11(14(20)15(12)21)9-23-13-6-4-5-10(2)18-13/h4-6,11-12,14-15,20-21H,3,7-9H2,1-2H3,(H2,17,19,22)/t11-,12-,14-,15+/m1/s1
InChIKeyFWBWXGJCRXKVOQ-GBOPCIDUSA-N
MW323.39 g/mol
LogP0.59
Rot. Bonds6

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

1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea (PubChem CID 75529474) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea
PubChem CID75529474
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1C[C@H](COc2cccc(C)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N3O4/c1-3-7-17-16(22)19-12-8-11(14(20)15(12)21)9-23-13-6-4-5-10(2)18-13/h4-6,11-12,14-15,20-21H,3,7-9H2,1-2H3,(H2,17,19,22)/t11-,12-,14-,15+/m1/s1
InChIKeyFWBWXGJCRXKVOQ-GBOPCIDUSA-N
XLogP0.59
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.59
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-propylurea?
The IUPAC name of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea (CID 75529474) is 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea?
The canonical SMILES for 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea is CCCNC(=O)N[C@@H]1C[C@H](COc2cccc(C)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea?
The InChIKey is FWBWXGJCRXKVOQ-GBOPCIDUSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-7-17-16(22)19-12-8-11(14(20)15(12)21)9-23-13-6-4-5-10(2)18-13/h4-6,11-12,14-15,20-21H,3,7-9H2,1-2H3,(H2,17,19,22)/t11-,12-,14-,15+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea?
1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-3-propylurea has a molecular weight of 323.39 g/mol, XLogP of 0.59, 6 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-propylurea is sourced from PubChem (CID 75529474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).