N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide

C24H26BrN3O — CID 95581962

IUPACN-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(C)c1CC(=O)NC[C@H]1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C24H26BrN3O/c1-16-21-8-3-4-9-23(21)27-17(2)22(16)13-24(29)26-14-18-10-11-28(15-18)20-7-5-6-19(25)12-20/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyWRPPZCDQLRZNMI-GOSISDBHSA-N
MW452.40 g/mol
LogP4.80
Rot. Bonds5

About N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide

N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide (PubChem CID 95581962) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
PubChem CID95581962
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC NameN-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(C)c1CC(=O)NC[C@H]1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C24H26BrN3O/c1-16-21-8-3-4-9-23(21)27-17(2)22(16)13-24(29)26-14-18-10-11-28(15-18)20-7-5-6-19(25)12-20/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyWRPPZCDQLRZNMI-GOSISDBHSA-N
XLogP4.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide?
The IUPAC name of N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide (CID 95581962) is N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide.
What is the SMILES notation for N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide?
The canonical SMILES for N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide is Cc1nc2ccccc2c(C)c1CC(=O)NC[C@H]1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide?
The InChIKey is WRPPZCDQLRZNMI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26BrN3O/c1-16-21-8-3-4-9-23(21)27-17(2)22(16)13-24(29)26-14-18-10-11-28(15-18)20-7-5-6-19(25)12-20/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,26,29)/t18-/m1/s1.
What are the key properties of N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide?
N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide has a molecular weight of 452.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide is sourced from PubChem (CID 95581962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).