trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol

C18H26N4O — CID 146113142

IUPACtrans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
SMILESCc1ccc(CCCN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cn1
InChIInChI=1S/C18H26N4O/c1-14-5-6-15(12-20-14)4-2-7-19-17-10-16(11-18(17)23)13-22-9-3-8-21-22/h3,5-6,8-9,12,16-19,23H,2,4,7,10-11,13H2,1H3/t16?,17-,18-/m1/s1
InChIKeyTWIACXYJZKGAJI-UKKPGEIXSA-N
MW314.43 g/mol
LogP1.95
Rot. Bonds7

About trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol

trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 146113142) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID146113142
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Nametrans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
SMILESCc1ccc(CCCN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cn1
InChIInChI=1S/C18H26N4O/c1-14-5-6-15(12-20-14)4-2-7-19-17-10-16(11-18(17)23)13-22-9-3-8-21-22/h3,5-6,8-9,12,16-19,23H,2,4,7,10-11,13H2,1H3/t16?,17-,18-/m1/s1
InChIKeyTWIACXYJZKGAJI-UKKPGEIXSA-N
XLogP1.95
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol (CID 146113142) is trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol is Cc1ccc(CCCN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cn1.
What is the InChIKey of trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is TWIACXYJZKGAJI-UKKPGEIXSA-N. The full InChI is InChI=1S/C18H26N4O/c1-14-5-6-15(12-20-14)4-2-7-19-17-10-16(11-18(17)23)13-22-9-3-8-21-22/h3,5-6,8-9,12,16-19,23H,2,4,7,10-11,13H2,1H3/t16?,17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 314.43 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[3-(6-methyl-3-pyridinyl)propylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 146113142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).