N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

C23H30BrN5O2 — CID 50771293

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIInChI=1S/C23H30BrN5O2/c1-31-20-6-5-19(24)15-18(20)16-25-23(30)17-9-13-29(14-10-17)22-8-7-21(26-27-22)28-11-3-2-4-12-28/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,25,30)
InChIKeyYRUHLFYACHIUCC-UHFFFAOYSA-N
MW488.43 g/mol
LogP3.77
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 50771293) has the molecular formula C23H30BrN5O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID50771293
Molecular FormulaC23H30BrN5O2
Molecular Weight488.43 g/mol
Exact Mass487.16
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIInChI=1S/C23H30BrN5O2/c1-31-20-6-5-19(24)15-18(20)16-25-23(30)17-9-13-29(14-10-17)22-8-7-21(26-27-22)28-11-3-2-4-12-28/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,25,30)
InChIKeyYRUHLFYACHIUCC-UHFFFAOYSA-N
XLogP3.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771237
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(5-pyrrol-1-yl-2-pyridinyl)piperidine-4-carboxamide
CID 46375170
N-[(2-methoxyphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118870
(3R)-1-acetyl-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 52512867
1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46359090
N-[2-(5-bromo-2-methoxyphenyl)ethyl]cyclopentanecarboxamide
CID 110788021
N-[(2-methoxyphenyl)methyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 71706569
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282574
N-benzyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771931
N-[(2,4-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 51691200
N-[2-(2-methoxyphenyl)ethyl]-1-(6-methoxypyridazin-3-yl)piperidine-4-carboxamide
CID 71701662
N-[(5-bromo-2-methoxyphenyl)methyl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-3-carboxamide
CID 20952197

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 50771293) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is COc1ccc(Br)cc1CNC(=O)C1CCN(c2ccc(N3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is YRUHLFYACHIUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN5O2/c1-31-20-6-5-19(24)15-18(20)16-25-23(30)17-9-13-29(14-10-17)22-8-7-21(26-27-22)28-11-3-2-4-12-28/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,25,30).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50771293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).