N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide

C35H40N6O3 — CID 45360406

IUPACN-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(Cc2ccc(NC(C)=O)cc2)C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1
InChIInChI=1S/C35H40N6O3/c1-23-36-33(18-34(37-23)35-5-4-16-44-35)32-22-41-15-14-28(32)17-31(41)21-40(19-26-6-10-29(11-7-26)38-24(2)42)20-27-8-12-30(13-9-27)39-25(3)43/h4-13,16,18,28,31-32H,14-15,17,19-22H2,1-3H3,(H,38,42)(H,39,43)/t28-,31+,32-/m0/s1
InChIKeyCDBPRNOGUURHJH-YXQUNVLPSA-N
MW592.74 g/mol
LogP5.84
Rot. Bonds10

About N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide

N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide (PubChem CID 45360406) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide
PubChem CID45360406
Molecular FormulaC35H40N6O3
Molecular Weight592.74 g/mol
Exact Mass592.32
IUPAC NameN-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(Cc2ccc(NC(C)=O)cc2)C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1
InChIInChI=1S/C35H40N6O3/c1-23-36-33(18-34(37-23)35-5-4-16-44-35)32-22-41-15-14-28(32)17-31(41)21-40(19-26-6-10-29(11-7-26)38-24(2)42)20-27-8-12-30(13-9-27)39-25(3)43/h4-13,16,18,28,31-32H,14-15,17,19-22H2,1-3H3,(H,38,42)(H,39,43)/t28-,31+,32-/m0/s1
InChIKeyCDBPRNOGUURHJH-YXQUNVLPSA-N
XLogP5.84
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide (CID 45360406) is N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN(Cc2ccc(NC(C)=O)cc2)C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide?
The InChIKey is CDBPRNOGUURHJH-YXQUNVLPSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-23-36-33(18-34(37-23)35-5-4-16-44-35)32-22-41-15-14-28(32)17-31(41)21-40(19-26-6-10-29(11-7-26)38-24(2)42)20-27-8-12-30(13-9-27)39-25(3)43/h4-13,16,18,28,31-32H,14-15,17,19-22H2,1-3H3,(H,38,42)(H,39,43)/t28-,31+,32-/m0/s1.
What are the key properties of N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide?
N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide has a molecular weight of 592.74 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 45360406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).