N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C30H35N5O6 — CID 42833932

IUPACN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(CC(C)C)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)c(OC)c1
InChIInChI=1S/C30H35N5O6/c1-20(2)17-35(30(37)21-5-9-25-27(15-21)41-19-40-25)18-29(36)34-13-11-33(12-14-34)28-10-8-24(31-32-28)23-7-6-22(38-3)16-26(23)39-4/h5-10,15-16,20H,11-14,17-19H2,1-4H3
InChIKeySNFYBIJWTFVMPH-UHFFFAOYSA-N
MW561.64 g/mol
LogP3.34
Rot. Bonds9

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 42833932) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID42833932
Molecular FormulaC30H35N5O6
Molecular Weight561.64 g/mol
Exact Mass561.26
IUPAC NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(CC(C)C)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)c(OC)c1
InChIInChI=1S/C30H35N5O6/c1-20(2)17-35(30(37)21-5-9-25-27(15-21)41-19-40-25)18-29(36)34-13-11-33(12-14-34)28-10-8-24(31-32-28)23-7-6-22(38-3)16-26(23)39-4/h5-10,15-16,20H,11-14,17-19H2,1-4H3
InChIKeySNFYBIJWTFVMPH-UHFFFAOYSA-N
XLogP3.34
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46001401
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 42833931
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(2-methylbutyl)benzamide
CID 46002720
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
CID 46002763
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylbutyl)benzamide
CID 46002714
1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
CID 46149015
N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42833891
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42832436
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]furan-2-carboxamide
CID 93158145
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
CID 98372926
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
CID 98372928
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 46001421

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 42833932) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(CC(C)C)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)c(OC)c1.
What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SNFYBIJWTFVMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-20(2)17-35(30(37)21-5-9-25-27(15-21)41-19-40-25)18-29(36)34-13-11-33(12-14-34)28-10-8-24(31-32-28)23-7-6-22(38-3)16-26(23)39-4/h5-10,15-16,20H,11-14,17-19H2,1-4H3.
What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42833932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).