[5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C36H45N5O5 — CID 160634486

IUPAC[5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCc1ccc(OCCCCCOCc2ccccc2)cn1.O=c1[nH]nc2ccc(OCCCCCOCc3ccccc3)cn12
InChIInChI=1S/C18H21N3O3.C18H24N2O2/c22-18-20-19-17-10-9-16(13-21(17)18)24-12-6-2-5-11-23-14-15-7-3-1-4-8-15;19-13-17-9-10-18(14-20-17)22-12-6-2-5-11-21-15-16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,20,22);1,3-4,7-10,14H,2,5-6,11-13,15,19H2
InChIKeyRIJAFAGQGIIQBZ-UHFFFAOYSA-N
MW627.79 g/mol
LogP6.09
Rot. Bonds19

About [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

[5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 160634486) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name[5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID160634486
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC Name[5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCc1ccc(OCCCCCOCc2ccccc2)cn1.O=c1[nH]nc2ccc(OCCCCCOCc3ccccc3)cn12
InChIInChI=1S/C18H21N3O3.C18H24N2O2/c22-18-20-19-17-10-9-16(13-21(17)18)24-12-6-2-5-11-23-14-15-7-3-1-4-8-15;19-13-17-9-10-18(14-20-17)22-12-6-2-5-11-21-15-16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,20,22);1,3-4,7-10,14H,2,5-6,11-13,15,19H2
InChIKeyRIJAFAGQGIIQBZ-UHFFFAOYSA-N
XLogP6.09
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 160634486) is [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is NCc1ccc(OCCCCCOCc2ccccc2)cn1.O=c1[nH]nc2ccc(OCCCCCOCc3ccccc3)cn12.
What is the InChIKey of [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is RIJAFAGQGIIQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.C18H24N2O2/c22-18-20-19-17-10-9-16(13-21(17)18)24-12-6-2-5-11-23-14-15-7-3-1-4-8-15;19-13-17-9-10-18(14-20-17)22-12-6-2-5-11-21-15-16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,20,22);1,3-4,7-10,14H,2,5-6,11-13,15,19H2.
What are the key properties of [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
[5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 627.79 g/mol, XLogP of 6.09, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-phenylmethoxypentoxy)-2-pyridinyl]methanamine;6-(5-phenylmethoxypentoxy)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 160634486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).