N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide

C29H35N3O3 — CID 67693372

IUPACN-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)CCC(=O)N(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C29H35N3O3/c33-26(31(24-11-5-2-6-12-24)21-22-9-3-1-4-10-22)17-18-27(34)32-25-15-13-23(14-16-25)28(32)29(35)30-19-7-8-20-30/h1-6,9-12,23,25,28H,7-8,13-21H2/t23?,25?,28-/m0/s1
InChIKeyJHOYQPWHXWWYIP-SYHYUZRHSA-N
MW473.62 g/mol
LogP4.39
Rot. Bonds7

About N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide

N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide (PubChem CID 67693372) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide
PubChem CID67693372
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)CCC(=O)N(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C29H35N3O3/c33-26(31(24-11-5-2-6-12-24)21-22-9-3-1-4-10-22)17-18-27(34)32-25-15-13-23(14-16-25)28(32)29(35)30-19-7-8-20-30/h1-6,9-12,23,25,28H,7-8,13-21H2/t23?,25?,28-/m0/s1
InChIKeyJHOYQPWHXWWYIP-SYHYUZRHSA-N
XLogP4.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide (CID 67693372) is N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide is O=C([C@@H]1C2CCC(CC2)N1C(=O)CCC(=O)N(Cc1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide?
The InChIKey is JHOYQPWHXWWYIP-SYHYUZRHSA-N. The full InChI is InChI=1S/C29H35N3O3/c33-26(31(24-11-5-2-6-12-24)21-22-9-3-1-4-10-22)17-18-27(34)32-25-15-13-23(14-16-25)28(32)29(35)30-19-7-8-20-30/h1-6,9-12,23,25,28H,7-8,13-21H2/t23?,25?,28-/m0/s1.
What are the key properties of N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide?
N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide has a molecular weight of 473.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide is sourced from PubChem (CID 67693372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).