ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate

C28H30N4O4 — CID 138630548

IUPACethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC[C@@H]1C[C@]12CCOc1ccc(-c3nnc(C)o3)cc12
InChIInChI=1S/C28H30N4O4/c1-3-34-26(33)6-4-5-20-8-7-19(16-29)13-24(20)30-17-22-15-28(22)11-12-35-25-10-9-21(14-23(25)28)27-32-31-18(2)36-27/h7-10,13-14,22,30H,3-6,11-12,15,17H2,1-2H3/t22-,28+/m0/s1
InChIKeyNYWXZWZNEZVFER-RBISFHTESA-N
MW486.57 g/mol
LogP4.95
Rot. Bonds9

About ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate

ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate (PubChem CID 138630548) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate
PubChem CID138630548
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nameethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC[C@@H]1C[C@]12CCOc1ccc(-c3nnc(C)o3)cc12
InChIInChI=1S/C28H30N4O4/c1-3-34-26(33)6-4-5-20-8-7-19(16-29)13-24(20)30-17-22-15-28(22)11-12-35-25-10-9-21(14-23(25)28)27-32-31-18(2)36-27/h7-10,13-14,22,30H,3-6,11-12,15,17H2,1-2H3/t22-,28+/m0/s1
InChIKeyNYWXZWZNEZVFER-RBISFHTESA-N
XLogP4.95
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate with MolForge

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Related Compounds

4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138630608
4-[4-cyano-2-[[(1'R,4S)-6-(1H-pyrazol-5-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481583
4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146303170
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate
CID 166828384
4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
CID 153409215
4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 121481540
4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138606959
4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
CID 153409148
4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
CID 138630617
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate (CID 138630548) is ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate is CCOC(=O)CCCc1ccc(C#N)cc1NC[C@@H]1C[C@]12CCOc1ccc(-c3nnc(C)o3)cc12.
What is the InChIKey of ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate?
The InChIKey is NYWXZWZNEZVFER-RBISFHTESA-N. The full InChI is InChI=1S/C28H30N4O4/c1-3-34-26(33)6-4-5-20-8-7-19(16-29)13-24(20)30-17-22-15-28(22)11-12-35-25-10-9-21(14-23(25)28)27-32-31-18(2)36-27/h7-10,13-14,22,30H,3-6,11-12,15,17H2,1-2H3/t22-,28+/m0/s1.
What are the key properties of ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate?
ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate has a molecular weight of 486.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate is sourced from PubChem (CID 138630548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).