ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate

C21H30N4O3 — CID 134431854

IUPACethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C2CCC(C#N)(c3ccc(OC)cn3)CC2)CC1
InChIInChI=1S/C21H30N4O3/c1-3-28-20(26)25-12-4-11-24(13-14-25)17-7-9-21(16-22,10-8-17)19-6-5-18(27-2)15-23-19/h5-6,15,17H,3-4,7-14H2,1-2H3
InChIKeyXXYOUPUSIUNMDG-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.96
Rot. Bonds4

About ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate

ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate (PubChem CID 134431854) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate
PubChem CID134431854
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nameethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C2CCC(C#N)(c3ccc(OC)cn3)CC2)CC1
InChIInChI=1S/C21H30N4O3/c1-3-28-20(26)25-12-4-11-24(13-14-25)17-7-9-21(16-22,10-8-17)19-6-5-18(27-2)15-23-19/h5-6,15,17H,3-4,7-14H2,1-2H3
InChIKeyXXYOUPUSIUNMDG-UHFFFAOYSA-N
XLogP2.96
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate
CID 134439202
methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate
CID 134439976
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid
CID 166721069
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(5-methoxy-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 58243445
butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 23194322
ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
CID 171665879
ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45185738
4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile
CID 147667841
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate (CID 134431854) is ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C2CCC(C#N)(c3ccc(OC)cn3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XXYOUPUSIUNMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-28-20(26)25-12-4-11-24(13-14-25)17-7-9-21(16-22,10-8-17)19-6-5-18(27-2)15-23-19/h5-6,15,17H,3-4,7-14H2,1-2H3.
What are the key properties of ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134431854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).