N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C22H22N4O3 — CID 44634279

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C22H22N4O3/c27-22(24-9-5-15-3-4-19-20(12-15)29-14-28-19)26-10-6-16(7-11-26)18-13-25-21-17(18)2-1-8-23-21/h1-4,6,8,12-13H,5,7,9-11,14H2,(H,23,25)(H,24,27)
InChIKeyZETHPJRQGKXENH-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.33
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 44634279) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID44634279
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C22H22N4O3/c27-22(24-9-5-15-3-4-19-20(12-15)29-14-28-19)26-10-6-16(7-11-26)18-13-25-21-17(18)2-1-8-23-21/h1-4,6,8,12-13H,5,7,9-11,14H2,(H,23,25)(H,24,27)
InChIKeyZETHPJRQGKXENH-UHFFFAOYSA-N
XLogP3.33
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 44634279) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is ZETHPJRQGKXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(24-9-5-15-3-4-19-20(12-15)29-14-28-19)26-10-6-16(7-11-26)18-13-25-21-17(18)2-1-8-23-21/h1-4,6,8,12-13H,5,7,9-11,14H2,(H,23,25)(H,24,27).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 44634279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).