N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide

C28H25N5O3 — CID 20948451

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
SMILESCc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c2n1
InChIInChI=1S/C28H25N5O3/c1-18-13-19(2)30-26-25(18)27(32-11-3-4-12-32)31-33(26)16-20-5-8-22(9-6-20)28(34)29-15-21-7-10-23-24(14-21)36-17-35-23/h3-14H,15-17H2,1-2H3,(H,29,34)
InChIKeyQGVMFDYWFMLBJI-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.55
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide (PubChem CID 20948451) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
PubChem CID20948451
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
SMILESCc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c2n1
InChIInChI=1S/C28H25N5O3/c1-18-13-19(2)30-26-25(18)27(32-11-3-4-12-32)31-33(26)16-20-5-8-22(9-6-20)28(34)29-15-21-7-10-23-24(14-21)36-17-35-23/h3-14H,15-17H2,1-2H3,(H,29,34)
InChIKeyQGVMFDYWFMLBJI-UHFFFAOYSA-N
XLogP4.55
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]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)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide (CID 20948451) is N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide is Cc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The InChIKey is QGVMFDYWFMLBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-18-13-19(2)30-26-25(18)27(32-11-3-4-12-32)31-33(26)16-20-5-8-22(9-6-20)28(34)29-15-21-7-10-23-24(14-21)36-17-35-23/h3-14H,15-17H2,1-2H3,(H,29,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide has a molecular weight of 479.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide is sourced from PubChem (CID 20948451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).