4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide

C25H28N4O2 — CID 66962391

IUPAC4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(N2CCCC2)C(O)(c2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C25H28N4O2/c1-28(2)24(30)20-11-9-19(10-12-20)23(29-15-3-4-16-29)25(31,21-7-5-13-26-17-21)22-8-6-14-27-18-22/h5-14,17-18,23,31H,3-4,15-16H2,1-2H3
InChIKeyBTROIJBXGNALGT-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.25
Rot. Bonds6

About 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide

4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide (PubChem CID 66962391) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide
PubChem CID66962391
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(N2CCCC2)C(O)(c2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C25H28N4O2/c1-28(2)24(30)20-11-9-19(10-12-20)23(29-15-3-4-16-29)25(31,21-7-5-13-26-17-21)22-8-6-14-27-18-22/h5-14,17-18,23,31H,3-4,15-16H2,1-2H3
InChIKeyBTROIJBXGNALGT-UHFFFAOYSA-N
XLogP3.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide?
The IUPAC name of 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide (CID 66962391) is 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C(N2CCCC2)C(O)(c2cccnc2)c2cccnc2)cc1.
What is the InChIKey of 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide?
The InChIKey is BTROIJBXGNALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-28(2)24(30)20-11-9-19(10-12-20)23(29-15-3-4-16-29)25(31,21-7-5-13-26-17-21)22-8-6-14-27-18-22/h5-14,17-18,23,31H,3-4,15-16H2,1-2H3.
What are the key properties of 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide?
4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide has a molecular weight of 416.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 66962391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).