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

C27H24N4O6 — CID 153409215

IUPAC4-[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
SMILESCOc1cc2c(cc1-c1nnc(C)o1)[C@]1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CC=CC(=O)O
InChIInChI=1S/C27H24N4O6/c1-15-30-31-26(37-15)18-11-19-23(12-22(18)35-2)36-9-8-27(19)13-20(27)25(34)29-21-10-16(14-28)6-7-17(21)4-3-5-24(32)33/h3,5-7,10-12,20H,4,8-9,13H2,1-2H3,(H,29,34)(H,32,33)/t20-,27-/m0/s1
InChIKeyPAHMOVRDFZTIND-DCFHFQCYSA-N
MW500.51 g/mol
LogP3.79
Rot. Bonds7

About 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

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 (PubChem CID 153409215) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID153409215
Molecular FormulaC27H24N4O6
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name4-[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
SMILESCOc1cc2c(cc1-c1nnc(C)o1)[C@]1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CC=CC(=O)O
InChIInChI=1S/C27H24N4O6/c1-15-30-31-26(37-15)18-11-19-23(12-22(18)35-2)36-9-8-27(19)13-20(27)25(34)29-21-10-16(14-28)6-7-17(21)4-3-5-24(32)33/h3,5-7,10-12,20H,4,8-9,13H2,1-2H3,(H,29,34)(H,32,33)/t20-,27-/m0/s1
InChIKeyPAHMOVRDFZTIND-DCFHFQCYSA-N
XLogP3.79
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
CID 153409128
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-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
CID 153409198
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-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146303170
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-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1-c1nnc(C)o1)[C@]1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CC=CC(=O)O.
What is the InChIKey of 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?
The InChIKey is PAHMOVRDFZTIND-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-15-30-31-26(37-15)18-11-19-23(12-22(18)35-2)36-9-8-27(19)13-20(27)25(34)29-21-10-16(14-28)6-7-17(21)4-3-5-24(32)33/h3,5-7,10-12,20H,4,8-9,13H2,1-2H3,(H,29,34)(H,32,33)/t20-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153409215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).