2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide

C30H41N3O6 — CID 26147317

IUPAC2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C30H41N3O6/c1-5-31(6-2)30(36)22-39-25-19-32(17-16-23-10-8-7-9-11-23)29(35)21-33(20-25)28(34)15-13-24-12-14-26(37-3)27(18-24)38-4/h7-12,14,18,25H,5-6,13,15-17,19-22H2,1-4H3/t25-/m1/s1
InChIKeyIZXXUCCFRVJBCL-RUZDIDTESA-N
MW539.67 g/mol
LogP2.80
Rot. Bonds13

About 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide

2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide (PubChem CID 26147317) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
PubChem CID26147317
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Name2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C30H41N3O6/c1-5-31(6-2)30(36)22-39-25-19-32(17-16-23-10-8-7-9-11-23)29(35)21-33(20-25)28(34)15-13-24-12-14-26(37-3)27(18-24)38-4/h7-12,14,18,25H,5-6,13,15-17,19-22H2,1-4H3/t25-/m1/s1
InChIKeyIZXXUCCFRVJBCL-RUZDIDTESA-N
XLogP2.80
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(6R)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147318
N,N-diethyl-2-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
2-[[(6S)-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26143561
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161015
N,N-diethyl-2-[[4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161774
N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26144798
N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138969
2-[[(6S)-4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26146990
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161518
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45164656
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409786
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206525

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide?
The IUPAC name of 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide (CID 26147317) is 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide is CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide?
The InChIKey is IZXXUCCFRVJBCL-RUZDIDTESA-N. The full InChI is InChI=1S/C30H41N3O6/c1-5-31(6-2)30(36)22-39-25-19-32(17-16-23-10-8-7-9-11-23)29(35)21-33(20-25)28(34)15-13-24-12-14-26(37-3)27(18-24)38-4/h7-12,14,18,25H,5-6,13,15-17,19-22H2,1-4H3/t25-/m1/s1.
What are the key properties of 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide?
2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide has a molecular weight of 539.67 g/mol, XLogP of 2.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide is sourced from PubChem (CID 26147317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).