4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C28H25N3O4 — CID 121481571

IUPAC4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESN#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(-c4cccnc4)cc23)c1
InChIInChI=1S/C28H25N3O4/c29-16-18-6-7-19(3-1-5-26(32)33)24(13-18)31-27(34)23-15-28(23)10-12-35-25-9-8-20(14-22(25)28)21-4-2-11-30-17-21/h2,4,6-9,11,13-14,17,23H,1,3,5,10,12,15H2,(H,31,34)(H,32,33)/t23-,28-/m0/s1
InChIKeyBZHJNOJKWQGDDW-FIPFOOKPSA-N
MW467.53 g/mol
LogP4.71
Rot. Bonds7

About 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 121481571) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID121481571
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESN#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(-c4cccnc4)cc23)c1
InChIInChI=1S/C28H25N3O4/c29-16-18-6-7-19(3-1-5-26(32)33)24(13-18)31-27(34)23-15-28(23)10-12-35-25-9-8-20(14-22(25)28)21-4-2-11-30-17-21/h2,4,6-9,11,13-14,17,23H,1,3,5,10,12,15H2,(H,31,34)(H,32,33)/t23-,28-/m0/s1
InChIKeyBZHJNOJKWQGDDW-FIPFOOKPSA-N
XLogP4.71
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 121481571) is 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is N#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(-c4cccnc4)cc23)c1.
What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is BZHJNOJKWQGDDW-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H25N3O4/c29-16-18-6-7-19(3-1-5-26(32)33)24(13-18)31-27(34)23-15-28(23)10-12-35-25-9-8-20(14-22(25)28)21-4-2-11-30-17-21/h2,4,6-9,11,13-14,17,23H,1,3,5,10,12,15H2,(H,31,34)(H,32,33)/t23-,28-/m0/s1.
What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 467.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(1'R,4S)-6-pyridin-3-ylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 121481571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).