1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide

C64H91BrN10O4 — CID 123568440

About 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide

1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 123568440) has the molecular formula C64H91BrN10O4 and a molecular weight of 1144.40 g/mol. Its IUPAC name is 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide
• PubChem CID: 123568440
• Molecular Formula: C64H91BrN10O4
• Molecular Weight: 1144.40 g/mol
• Exact Mass: 1142.64
• IUPAC Name: 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide
• SMILES: COc1ccc(-c2nc3cnc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC(COc3ccc(Br)cc3-c3nc4cnc(C(=O)N(CCC(C)C)CCC(C)C)cc4n3CCCN3CCCCC3)C2)cc1
• InChI: InChI=1S/C64H91BrN10O4/c1-45(2)23-34-72(35-24-46(3)4)63(76)54-39-58-56(41-66-54)68-61(50-17-20-52(78-9)21-18-50)74(58)32-15-31-71-29-13-16-49(43-71)44-79-60-22-19-51(65)38-53(60)62-69-57-42-67-55(64(77)73(36-25-47(5)6)37-26-48(7)8)40-59(57)75(62)33-14-30-70-27-11-10-12-28-70/h17-22,38-42,45-49H,10-16,23-37,43-44H2,1-9H3
• InChIKey: DTRSEMFYFROOSY-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 126.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.40
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide?

The IUPAC name of 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide (CID 123568440) is 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide.

What is the SMILES notation for 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide?

The canonical SMILES for 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide is COc1ccc(-c2nc3cnc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC(COc3ccc(Br)cc3-c3nc4cnc(C(=O)N(CCC(C)C)CCC(C)C)cc4n3CCCN3CCCCC3)C2)cc1.

What is the InChIKey of 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide?

The InChIKey is DTRSEMFYFROOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H91BrN10O4/c1-45(2)23-34-72(35-24-46(3)4)63(76)54-39-58-56(41-66-54)68-61(50-17-20-52(78-9)21-18-50)74(58)32-15-31-71-29-13-16-49(43-71)44-79-60-22-19-51(65)38-53(60)62-69-57-42-67-55(64(77)73(36-25-47(5)6)37-26-48(7)8)40-59(57)75(62)33-14-30-70-27-11-10-12-28-70/h17-22,38-42,45-49H,10-16,23-37,43-44H2,1-9H3.

What are the key properties of 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide?

1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 1144.40 g/mol, XLogP of 13.41, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[2-[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)imidazo[4,5-c]pyridin-2-yl]-4-bromophenoxy]methyl]piperidin-1-yl]propyl]-2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 123568440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).