2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

C31H31Cl2N5O5 — CID 46148673

IUPAC2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccco4)C(=O)c4ccc(Cl)cc4Cl)CC3)nn2)cc1OC
InChIInChI=1S/C31H31Cl2N5O5/c1-41-27-10-6-21(17-28(27)42-2)26-9-11-29(35-34-26)36-12-4-13-37(15-14-36)30(39)20-38(19-23-5-3-16-43-23)31(40)24-8-7-22(32)18-25(24)33/h3,5-11,16-18H,4,12-15,19-20H2,1-2H3
InChIKeyULWNWMFPUHCSAV-UHFFFAOYSA-N
MW624.53 g/mol
LogP5.44
Rot. Bonds9

About 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 46148673) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID46148673
Molecular FormulaC31H31Cl2N5O5
Molecular Weight624.53 g/mol
Exact Mass623.17
IUPAC Name2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccco4)C(=O)c4ccc(Cl)cc4Cl)CC3)nn2)cc1OC
InChIInChI=1S/C31H31Cl2N5O5/c1-41-27-10-6-21(17-28(27)42-2)26-9-11-29(35-34-26)36-12-4-13-37(15-14-36)30(39)20-38(19-23-5-3-16-43-23)31(40)24-8-7-22(32)18-25(24)33/h3,5-11,16-18H,4,12-15,19-20H2,1-2H3
InChIKeyULWNWMFPUHCSAV-UHFFFAOYSA-N
XLogP5.44
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide with MolForge

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Related Compounds

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
CID 46000590
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46000595
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide
CID 46000601
N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42835187
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 46000685
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-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46000768
N-(furan-2-ylmethyl)-2-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 46147654
2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833983
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833325
N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832758
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42832419

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (CID 46148673) is 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccco4)C(=O)c4ccc(Cl)cc4Cl)CC3)nn2)cc1OC.
What is the InChIKey of 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is ULWNWMFPUHCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c1-41-27-10-6-21(17-28(27)42-2)26-9-11-29(35-34-26)36-12-4-13-37(15-14-36)30(39)20-38(19-23-5-3-16-43-23)31(40)24-8-7-22(32)18-25(24)33/h3,5-11,16-18H,4,12-15,19-20H2,1-2H3.
What are the key properties of 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 624.53 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 46148673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).