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

C29H35N5O4 — CID 93156910

IUPACN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(C)=O)[C@H](C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C29H35N5O4/c1-21(23-9-6-5-7-10-23)34(22(2)35)20-29(36)33-16-8-15-32(17-18-33)28-14-13-26(30-31-28)25-12-11-24(37-3)19-27(25)38-4/h5-7,9-14,19,21H,8,15-18,20H2,1-4H3/t21-/m1/s1
InChIKeyZEUJYTJLTMYEQN-OAQYLSRUSA-N
MW517.63 g/mol
LogP3.81
Rot. Bonds8

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

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 93156910) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID93156910
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(C)=O)[C@H](C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C29H35N5O4/c1-21(23-9-6-5-7-10-23)34(22(2)35)20-29(36)33-16-8-15-32(17-18-33)28-14-13-26(30-31-28)25-12-11-24(37-3)19-27(25)38-4/h5-7,9-14,19,21H,8,15-18,20H2,1-4H3/t21-/m1/s1
InChIKeyZEUJYTJLTMYEQN-OAQYLSRUSA-N
XLogP3.81
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.81
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-(1-phenylethyl)benzamide
CID 42833366
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
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-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(1-phenylethyl)acetamide
CID 46000643
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]-N-(2-methylpropyl)benzamide
CID 46001401
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 46001862
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-propylpropanamide
CID 42833374
3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98442519

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]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide (CID 93156910) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(C)=O)[C@H](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]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is ZEUJYTJLTMYEQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-21(23-9-6-5-7-10-23)34(22(2)35)20-29(36)33-16-8-15-32(17-18-33)28-14-13-26(30-31-28)25-12-11-24(37-3)19-27(25)38-4/h5-7,9-14,19,21H,8,15-18,20H2,1-4H3/t21-/m1/s1.
What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide?
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 3.81, 8 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]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 93156910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).