N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide

C31H37N5O6 — CID 42833320

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc5c(c4)OCO5)C(=O)C(C)C)CC3)nn2)cc1OC
InChIInChI=1S/C31H37N5O6/c1-21(2)31(38)36(18-22-6-9-26-28(16-22)42-20-41-26)19-30(37)35-13-5-12-34(14-15-35)29-11-8-24(32-33-29)23-7-10-25(39-3)27(17-23)40-4/h6-11,16-17,21H,5,12-15,18-20H2,1-4H3
InChIKeyUNGSZKOEKQJOJT-UHFFFAOYSA-N
MW575.67 g/mol
LogP3.61
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide (PubChem CID 42833320) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide
PubChem CID42833320
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc5c(c4)OCO5)C(=O)C(C)C)CC3)nn2)cc1OC
InChIInChI=1S/C31H37N5O6/c1-21(2)31(38)36(18-22-6-9-26-28(16-22)42-20-41-26)19-30(37)35-13-5-12-34(14-15-35)29-11-8-24(32-33-29)23-7-10-25(39-3)27(17-23)40-4/h6-11,16-17,21H,5,12-15,18-20H2,1-4H3
InChIKeyUNGSZKOEKQJOJT-UHFFFAOYSA-N
XLogP3.61
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 46000662
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833338
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
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
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]-3-propylurea
CID 42833402
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide
CID 42836548
1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 46000864
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833325
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 46000730
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea
CID 46001719
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methylbenzamide
CID 46000652
1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
CID 42833419

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide (CID 42833320) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc5c(c4)OCO5)C(=O)C(C)C)CC3)nn2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is UNGSZKOEKQJOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-21(2)31(38)36(18-22-6-9-26-28(16-22)42-20-41-26)19-30(37)35-13-5-12-34(14-15-35)29-11-8-24(32-33-29)23-7-10-25(39-3)27(17-23)40-4/h6-11,16-17,21H,5,12-15,18-20H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 575.67 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 42833320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).