methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate

C22H30N4O3 — CID 26403501

IUPACmethyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCCn1nc(C)c(CN2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)c1C
InChIInChI=1S/C22H30N4O3/c1-5-26-17(3)20(16(2)23-26)15-24-11-10-21(27)25(13-12-24)14-18-6-8-19(9-7-18)22(28)29-4/h6-9H,5,10-15H2,1-4H3
InChIKeyRPBVELQEBGEUJQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate

methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 26403501) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID26403501
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Namemethyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCCn1nc(C)c(CN2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)c1C
InChIInChI=1S/C22H30N4O3/c1-5-26-17(3)20(16(2)23-26)15-24-11-10-21(27)25(13-12-24)14-18-6-8-19(9-7-18)22(28)29-4/h6-9H,5,10-15H2,1-4H3
InChIKeyRPBVELQEBGEUJQ-UHFFFAOYSA-N
XLogP2.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 42538234
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 91660548
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 118757948
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 70786667
4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 126802512
4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95718523
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 126812587
1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26283362

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (CID 26403501) is methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is CCn1nc(C)c(CN2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)c1C.
What is the InChIKey of methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is RPBVELQEBGEUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-26-17(3)20(16(2)23-26)15-24-11-10-21(27)25(13-12-24)14-18-6-8-19(9-7-18)22(28)29-4/h6-9H,5,10-15H2,1-4H3.
What are the key properties of methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 398.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 26403501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).