tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate

C27H33N3O2 — CID 70033843

IUPACtert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCC#CC2(C#N)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)30-19-9-18-29(20-21-30)17-8-7-14-27(22-28)15-12-24(13-16-27)23-10-5-4-6-11-23/h4-6,10-13,15H,8-9,16-21H2,1-3H3
InChIKeyCOCDUNSYBWMNGH-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate (PubChem CID 70033843) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate
PubChem CID70033843
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Nametert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCC#CC2(C#N)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)30-19-9-18-29(20-21-30)17-8-7-14-27(22-28)15-12-24(13-16-27)23-10-5-4-6-11-23/h4-6,10-13,15H,8-9,16-21H2,1-3H3
InChIKeyCOCDUNSYBWMNGH-UHFFFAOYSA-N
XLogP4.88
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate
CID 71134895
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate (CID 70033843) is tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCC#CC2(C#N)C=CC(c3ccccc3)=CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate?
The InChIKey is COCDUNSYBWMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)30-19-9-18-29(20-21-30)17-8-7-14-27(22-28)15-12-24(13-16-27)23-10-5-4-6-11-23/h4-6,10-13,15H,8-9,16-21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 70033843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).