N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid

C28H29N3O5S — CID 127029136

IUPACN'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid
SMILESCS(=O)(=O)O.N/C(=N\c1ccc(-c2ccc(-c3ccccc3)o2)c(OC2CCCC2)c1)c1ccccn1
InChIInChI=1S/C27H25N3O2.CH4O3S/c28-27(23-12-6-7-17-29-23)30-20-13-14-22(26(18-20)31-21-10-4-5-11-21)25-16-15-24(32-25)19-8-2-1-3-9-19;1-5(2,3)4/h1-3,6-9,12-18,21H,4-5,10-11H2,(H2,28,30);1H3,(H,2,3,4)
InChIKeyMSUZZWXAWDLCKP-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.87
Rot. Bonds6

About N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid

N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid (PubChem CID 127029136) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid.

Molecular Properties

Compound NameN'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid
PubChem CID127029136
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid
SMILESCS(=O)(=O)O.N/C(=N\c1ccc(-c2ccc(-c3ccccc3)o2)c(OC2CCCC2)c1)c1ccccn1
InChIInChI=1S/C27H25N3O2.CH4O3S/c28-27(23-12-6-7-17-29-23)30-20-13-14-22(26(18-20)31-21-10-4-5-11-21)25-16-15-24(32-25)19-8-2-1-3-9-19;1-5(2,3)4/h1-3,6-9,12-18,21H,4-5,10-11H2,(H2,28,30);1H3,(H,2,3,4)
InChIKeyMSUZZWXAWDLCKP-UHFFFAOYSA-N
XLogP5.87
TPSA128.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
The IUPAC name of N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid (CID 127029136) is N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid.
What is the SMILES notation for N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
The canonical SMILES for N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid is CS(=O)(=O)O.N/C(=N\c1ccc(-c2ccc(-c3ccccc3)o2)c(OC2CCCC2)c1)c1ccccn1.
What is the InChIKey of N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
The InChIKey is MSUZZWXAWDLCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.CH4O3S/c28-27(23-12-6-7-17-29-23)30-20-13-14-22(26(18-20)31-21-10-4-5-11-21)25-16-15-24(32-25)19-8-2-1-3-9-19;1-5(2,3)4/h1-3,6-9,12-18,21H,4-5,10-11H2,(H2,28,30);1H3,(H,2,3,4).
What are the key properties of N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid has a molecular weight of 519.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-cyclopentyloxy-4-(5-phenylfuran-2-yl)phenyl]pyridine-2-carboximidamide;methanesulfonic acid is sourced from PubChem (CID 127029136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).