N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide

C30H41N3O2 — CID 118981318

IUPACN-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESO=C(NCCCCc1cccc(C2(C3CN4CCC3CC4)CCCCC2)c1)c1ccc(CO)nc1
InChIInChI=1S/C30H41N3O2/c34-22-27-11-10-25(20-32-27)29(35)31-16-5-2-7-23-8-6-9-26(19-23)30(14-3-1-4-15-30)28-21-33-17-12-24(28)13-18-33/h6,8-11,19-20,24,28,34H,1-5,7,12-18,21-22H2,(H,31,35)
InChIKeyXBGMMCINQTVFEJ-UHFFFAOYSA-N
MW475.68 g/mol
LogP4.87
Rot. Bonds9

About N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide

N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide (PubChem CID 118981318) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide
PubChem CID118981318
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC NameN-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESO=C(NCCCCc1cccc(C2(C3CN4CCC3CC4)CCCCC2)c1)c1ccc(CO)nc1
InChIInChI=1S/C30H41N3O2/c34-22-27-11-10-25(20-32-27)29(35)31-16-5-2-7-23-8-6-9-26(19-23)30(14-3-1-4-15-30)28-21-33-17-12-24(28)13-18-33/h6,8-11,19-20,24,28,34H,1-5,7,12-18,21-22H2,(H,31,35)
InChIKeyXBGMMCINQTVFEJ-UHFFFAOYSA-N
XLogP4.87
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide (CID 118981318) is N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide is O=C(NCCCCc1cccc(C2(C3CN4CCC3CC4)CCCCC2)c1)c1ccc(CO)nc1.
What is the InChIKey of N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide?
The InChIKey is XBGMMCINQTVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O2/c34-22-27-11-10-25(20-32-27)29(35)31-16-5-2-7-23-8-6-9-26(19-23)30(14-3-1-4-15-30)28-21-33-17-12-24(28)13-18-33/h6,8-11,19-20,24,28,34H,1-5,7,12-18,21-22H2,(H,31,35).
What are the key properties of N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide?
N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide has a molecular weight of 475.68 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[1-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexyl]phenyl]butyl]-6-(hydroxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118981318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).