N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide

C32H41N5O4 — CID 46000809

IUPACN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)CC(C)C)C(C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C32H41N5O4/c1-23(2)20-31(38)37(24(3)25-10-7-6-8-11-25)22-32(39)36-17-9-16-35(18-19-36)30-15-14-28(33-34-30)27-13-12-26(40-4)21-29(27)41-5/h6-8,10-15,21,23-24H,9,16-20,22H2,1-5H3
InChIKeyFNHVBVYBSQHQCX-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.84
Rot. Bonds10

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide (PubChem CID 46000809) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide
PubChem CID46000809
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)CC(C)C)C(C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C32H41N5O4/c1-23(2)20-31(38)37(24(3)25-10-7-6-8-11-25)22-32(39)36-17-9-16-35(18-19-36)30-15-14-28(33-34-30)27-13-12-26(40-4)21-29(27)41-5/h6-8,10-15,21,23-24H,9,16-20,22H2,1-5H3
InChIKeyFNHVBVYBSQHQCX-UHFFFAOYSA-N
XLogP4.84
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 93156910
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 42833366
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]cyclobutanecarboxamide
CID 98433672
1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea
CID 98416718
2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
CID 98433673
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98411806
N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 98272724
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]-1,4-diazepan-1-yl]-2-oxoethyl]-N-propylpropanamide
CID 42833374
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42832428
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 46147796
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 46001862

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide?
The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide (CID 46000809) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)CC(C)C)C(C)c4ccccc4)CC3)nn2)c(OC)c1.
What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide?
The InChIKey is FNHVBVYBSQHQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-23(2)20-31(38)37(24(3)25-10-7-6-8-11-25)22-32(39)36-17-9-16-35(18-19-36)30-15-14-28(33-34-30)27-13-12-26(40-4)21-29(27)41-5/h6-8,10-15,21,23-24H,9,16-20,22H2,1-5H3.
What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide?
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide has a molecular weight of 559.71 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 46000809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).