4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide

C22H29N5O3 — CID 50789234

IUPAC4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(-n2nc(N3CCN(C(=O)NCC4CCCO4)CC3)ccc2=O)cc1C
InChIInChI=1S/C22H29N5O3/c1-16-5-6-18(14-17(16)2)27-21(28)8-7-20(24-27)25-9-11-26(12-10-25)22(29)23-15-19-4-3-13-30-19/h5-8,14,19H,3-4,9-13,15H2,1-2H3,(H,23,29)
InChIKeyDMFBWXVQSGUFIZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.86
Rot. Bonds4

About 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide

4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 50789234) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
PubChem CID50789234
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(-n2nc(N3CCN(C(=O)NCC4CCCO4)CC3)ccc2=O)cc1C
InChIInChI=1S/C22H29N5O3/c1-16-5-6-18(14-17(16)2)27-21(28)8-7-20(24-27)25-9-11-26(12-10-25)22(29)23-15-19-4-3-13-30-19/h5-8,14,19H,3-4,9-13,15H2,1-2H3,(H,23,29)
InChIKeyDMFBWXVQSGUFIZ-UHFFFAOYSA-N
XLogP1.86
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53070496
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081736
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370
4-(3-chloro-4-methoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105580
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one
CID 53081750
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081733
N-(oxolan-2-ylmethyl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113105588
4-[(3-methyl-6-oxopyridazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 126863858

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide (CID 50789234) is 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide is Cc1ccc(-n2nc(N3CCN(C(=O)NCC4CCCO4)CC3)ccc2=O)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is DMFBWXVQSGUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-5-6-18(14-17(16)2)27-21(28)8-7-20(24-27)25-9-11-26(12-10-25)22(29)23-15-19-4-3-13-30-19/h5-8,14,19H,3-4,9-13,15H2,1-2H3,(H,23,29).
What are the key properties of 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 50789234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).