3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C30H35N5O5 — CID 98401684

IUPAC3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(C[C@@H]4CCCO4)C(=O)c4cccc(OC)c4)CC3)nn2)cc1
InChIInChI=1S/C30H35N5O5/c1-38-24-10-8-22(9-11-24)27-12-13-28(32-31-27)33-14-16-34(17-15-33)29(36)21-35(20-26-7-4-18-40-26)30(37)23-5-3-6-25(19-23)39-2/h3,5-6,8-13,19,26H,4,7,14-18,20-21H2,1-2H3/t26-/m0/s1
InChIKeyCFALDVHEPIYLBJ-SANMLTNESA-N
MW545.64 g/mol
LogP3.13
Rot. Bonds9

About 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98401684) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98401684
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Name3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(C[C@@H]4CCCO4)C(=O)c4cccc(OC)c4)CC3)nn2)cc1
InChIInChI=1S/C30H35N5O5/c1-38-24-10-8-22(9-11-24)27-12-13-28(32-31-27)33-14-16-34(17-15-33)29(36)21-35(20-26-7-4-18-40-26)30(37)23-5-3-6-25(19-23)39-2/h3,5-6,8-13,19,26H,4,7,14-18,20-21H2,1-2H3/t26-/m0/s1
InChIKeyCFALDVHEPIYLBJ-SANMLTNESA-N
XLogP3.13
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42833906
N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001388
4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147421
N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 42835214
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 42833900
2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42832791
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46000475
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46002611
N-butyl-3-methoxy-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 46003619
4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93156582
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide
CID 42832447
3-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 83281755

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98401684) is 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(C[C@@H]4CCCO4)C(=O)c4cccc(OC)c4)CC3)nn2)cc1.
What is the InChIKey of 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is CFALDVHEPIYLBJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N5O5/c1-38-24-10-8-22(9-11-24)27-12-13-28(32-31-27)33-14-16-34(17-15-33)29(36)21-35(20-26-7-4-18-40-26)30(37)23-5-3-6-25(19-23)39-2/h3,5-6,8-13,19,26H,4,7,14-18,20-21H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 545.64 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98401684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).