tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane

C37H58N2O4 — CID 143029779

IUPACtert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
SMILESCC.CC.CCC.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C30H38N2O4.C3H8.2C2H6/c1-6-31(7-2)27(33)23-15-13-22(14-16-23)25-21-30(35-26-12-9-8-11-24(25)26)17-10-19-32(20-18-30)28(34)36-29(3,4)5;1-3-2;2*1-2/h8-9,11-16,21H,6-7,10,17-20H2,1-5H3;3H2,1-2H3;2*1-2H3
InChIKeyCFHWJICKQKWIOE-UHFFFAOYSA-N
MW594.88 g/mol
LogP9.62
Rot. Bonds4

About tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane

tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane (PubChem CID 143029779) has the molecular formula C37H58N2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane.

Molecular Properties

Compound Nametert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
PubChem CID143029779
Molecular FormulaC37H58N2O4
Molecular Weight594.88 g/mol
Exact Mass594.44
IUPAC Nametert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
SMILESCC.CC.CCC.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C30H38N2O4.C3H8.2C2H6/c1-6-31(7-2)27(33)23-15-13-22(14-16-23)25-21-30(35-26-12-9-8-11-24(25)26)17-10-19-32(20-18-30)28(34)36-29(3,4)5;1-3-2;2*1-2/h8-9,11-16,21H,6-7,10,17-20H2,1-5H3;3H2,1-2H3;2*1-2H3
InChIKeyCFHWJICKQKWIOE-UHFFFAOYSA-N
XLogP9.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59565113
4-[1'-(cyclopropylmethyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
CID 59674697
tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 143304383
CID 158270527
CID 158270527
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane?
The IUPAC name of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane (CID 143029779) is tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane.
What is the SMILES notation for tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane?
The canonical SMILES for tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane is CC.CC.CCC.CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane?
The InChIKey is CFHWJICKQKWIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4.C3H8.2C2H6/c1-6-31(7-2)27(33)23-15-13-22(14-16-23)25-21-30(35-26-12-9-8-11-24(25)26)17-10-19-32(20-18-30)28(34)36-29(3,4)5;1-3-2;2*1-2/h8-9,11-16,21H,6-7,10,17-20H2,1-5H3;3H2,1-2H3;2*1-2H3.
What are the key properties of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane?
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane has a molecular weight of 594.88 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane is sourced from PubChem (CID 143029779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).