N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

C24H33N5O3 — CID 50771211

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1OC
InChIInChI=1S/C24H33N5O3/c1-31-20-7-6-18(16-21(20)32-2)17-25-24(30)19-10-14-29(15-11-19)23-9-8-22(26-27-23)28-12-4-3-5-13-28/h6-9,16,19H,3-5,10-15,17H2,1-2H3,(H,25,30)
InChIKeyHIBSCFKQWDYFEL-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.02
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 50771211) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID50771211
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1OC
InChIInChI=1S/C24H33N5O3/c1-31-20-7-6-18(16-21(20)32-2)17-25-24(30)19-10-14-29(15-11-19)23-9-8-22(26-27-23)28-12-4-3-5-13-28/h6-9,16,19H,3-5,10-15,17H2,1-2H3,(H,25,30)
InChIKeyHIBSCFKQWDYFEL-UHFFFAOYSA-N
XLogP3.02
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 50771211) is N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is HIBSCFKQWDYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-31-20-7-6-18(16-21(20)32-2)17-25-24(30)19-10-14-29(15-11-19)23-9-8-22(26-27-23)28-12-4-3-5-13-28/h6-9,16,19H,3-5,10-15,17H2,1-2H3,(H,25,30).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50771211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).