2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide

C30H42BrN5O2 — CID 56602318

IUPAC2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(-c3cc(Br)ccc3OC)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C30H42BrN5O2/c1-4-6-19-35(20-7-5-2)30(37)26-14-13-25-29(33-26)36(21-11-18-34-16-9-8-10-17-34)28(32-25)24-22-23(31)12-15-27(24)38-3/h12-15,22H,4-11,16-21H2,1-3H3
InChIKeyTWNKXWTUGJPHRU-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.79
Rot. Bonds13

About 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide

2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 56602318) has the molecular formula C30H42BrN5O2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide
PubChem CID56602318
Molecular FormulaC30H42BrN5O2
Molecular Weight584.60 g/mol
Exact Mass583.25
IUPAC Name2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(-c3cc(Br)ccc3OC)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C30H42BrN5O2/c1-4-6-19-35(20-7-5-2)30(37)26-14-13-25-29(33-26)36(21-11-18-34-16-9-8-10-17-34)28(32-25)24-22-23(31)12-15-27(24)38-3/h12-15,22H,4-11,16-21H2,1-3H3
InChIKeyTWNKXWTUGJPHRU-UHFFFAOYSA-N
XLogP6.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide (CID 56602318) is 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide is CCCCN(CCCC)C(=O)c1ccc2nc(-c3cc(Br)ccc3OC)n(CCCN3CCCCC3)c2n1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is TWNKXWTUGJPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN5O2/c1-4-6-19-35(20-7-5-2)30(37)26-14-13-25-29(33-26)36(21-11-18-34-16-9-8-10-17-34)28(32-25)24-22-23(31)12-15-27(24)38-3/h12-15,22H,4-11,16-21H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 56602318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).