trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

C15H20N4O2 — CID 167883166

IUPACtrans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESOCc1cnccc1N[C@@H]1CC(Cn2ccnc2)C[C@H]1O
InChIInChI=1S/C15H20N4O2/c20-9-12-7-16-2-1-13(12)18-14-5-11(6-15(14)21)8-19-4-3-17-10-19/h1-4,7,10-11,14-15,20-21H,5-6,8-9H2,(H,16,18)/t11?,14-,15-/m1/s1
InChIKeyFVHMKKKKJQXLLU-PJYWTSEFSA-N
MW288.35 g/mol
LogP1.02
Rot. Bonds5

About trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 167883166) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID167883166
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nametrans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESOCc1cnccc1N[C@@H]1CC(Cn2ccnc2)C[C@H]1O
InChIInChI=1S/C15H20N4O2/c20-9-12-7-16-2-1-13(12)18-14-5-11(6-15(14)21)8-19-4-3-17-10-19/h1-4,7,10-11,14-15,20-21H,5-6,8-9H2,(H,16,18)/t11?,14-,15-/m1/s1
InChIKeyFVHMKKKKJQXLLU-PJYWTSEFSA-N
XLogP1.02
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (CID 167883166) is trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is OCc1cnccc1N[C@@H]1CC(Cn2ccnc2)C[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is FVHMKKKKJQXLLU-PJYWTSEFSA-N. The full InChI is InChI=1S/C15H20N4O2/c20-9-12-7-16-2-1-13(12)18-14-5-11(6-15(14)21)8-19-4-3-17-10-19/h1-4,7,10-11,14-15,20-21H,5-6,8-9H2,(H,16,18)/t11?,14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 288.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[3-(hydroxymethyl)-4-pyridinyl]amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 167883166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).