N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide

C22H21N5O4 — CID 167889900

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide
SMILESO=C(CN1CCc2[nH]ncc2C1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N5O4/c28-21(12-27-8-7-17-14(11-27)10-23-26-17)25-18-4-2-1-3-16(18)22(29)24-15-5-6-19-20(9-15)31-13-30-19/h1-6,9-10H,7-8,11-13H2,(H,23,26)(H,24,29)(H,25,28)
InChIKeyHFSNHYMSVAEGMI-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.39
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide (PubChem CID 167889900) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide
PubChem CID167889900
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide
SMILESO=C(CN1CCc2[nH]ncc2C1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N5O4/c28-21(12-27-8-7-17-14(11-27)10-23-26-17)25-18-4-2-1-3-16(18)22(29)24-15-5-6-19-20(9-15)31-13-30-19/h1-6,9-10H,7-8,11-13H2,(H,23,26)(H,24,29)(H,25,28)
InChIKeyHFSNHYMSVAEGMI-UHFFFAOYSA-N
XLogP2.39
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide (CID 167889900) is N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide is O=C(CN1CCc2[nH]ncc2C1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide?
The InChIKey is HFSNHYMSVAEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-21(12-27-8-7-17-14(11-27)10-23-26-17)25-18-4-2-1-3-16(18)22(29)24-15-5-6-19-20(9-15)31-13-30-19/h1-6,9-10H,7-8,11-13H2,(H,23,26)(H,24,29)(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide has a molecular weight of 419.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 167889900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).