5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one

C27H31N3O3 — CID 123561568

IUPAC5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccccc1CN1C(=O)CCC1C(=O)N1CC2CCC(C1)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C27H31N3O3/c1-19-7-5-6-10-22(19)17-30-24(13-14-25(30)31)27(33)28-15-20-11-12-23(18-28)29(16-20)26(32)21-8-3-2-4-9-21/h2-10,20,23-24H,11-18H2,1H3
InChIKeyCOCDMSFZNSUFOH-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.25
Rot. Bonds4

About 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one

5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 123561568) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID123561568
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccccc1CN1C(=O)CCC1C(=O)N1CC2CCC(C1)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C27H31N3O3/c1-19-7-5-6-10-22(19)17-30-24(13-14-25(30)31)27(33)28-15-20-11-12-23(18-28)29(16-20)26(32)21-8-3-2-4-9-21/h2-10,20,23-24H,11-18H2,1H3
InChIKeyCOCDMSFZNSUFOH-UHFFFAOYSA-N
XLogP3.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one (CID 123561568) is 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccccc1CN1C(=O)CCC1C(=O)N1CC2CCC(C1)N(C(=O)c1ccccc1)C2.
What is the InChIKey of 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is COCDMSFZNSUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-7-5-6-10-22(19)17-30-24(13-14-25(30)31)27(33)28-15-20-11-12-23(18-28)29(16-20)26(32)21-8-3-2-4-9-21/h2-10,20,23-24H,11-18H2,1H3.
What are the key properties of 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 445.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 123561568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).