N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

C23H22N4O3 — CID 155902740

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2cnc(N3CCCC3)nc2)c1
InChIInChI=1S/C23H22N4O3/c28-22(24-12-16-6-7-20-21(10-16)30-15-29-20)18-5-3-4-17(11-18)19-13-25-23(26-14-19)27-8-1-2-9-27/h3-7,10-11,13-14H,1-2,8-9,12,15H2,(H,24,28)
InChIKeyCQGPPNUESFBWFK-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.40
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (PubChem CID 155902740) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
PubChem CID155902740
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2cnc(N3CCCC3)nc2)c1
InChIInChI=1S/C23H22N4O3/c28-22(24-12-16-6-7-20-21(10-16)30-15-29-20)18-5-3-4-17(11-18)19-13-25-23(26-14-19)27-8-1-2-9-27/h3-7,10-11,13-14H,1-2,8-9,12,15H2,(H,24,28)
InChIKeyCQGPPNUESFBWFK-UHFFFAOYSA-N
XLogP3.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (CID 155902740) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2cnc(N3CCCC3)nc2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The InChIKey is CQGPPNUESFBWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-22(24-12-16-6-7-20-21(10-16)30-15-29-20)18-5-3-4-17(11-18)19-13-25-23(26-14-19)27-8-1-2-9-27/h3-7,10-11,13-14H,1-2,8-9,12,15H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide has a molecular weight of 402.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 155902740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).