1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C39H40N6O5 — CID 135147956

IUPAC1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC(C(=O)O)CC7)cc(C#N)c6o5)c4C)c3C)oc2C1
InChIInChI=1S/C39H40N6O5/c1-5-43(4)22-35(46)45-20-33-34(21-45)49-37(42-33)30-10-6-8-28(23(30)2)29-9-7-11-31(24(29)3)38-41-32-17-25(16-27(18-40)36(32)50-38)19-44-14-12-26(13-15-44)39(47)48/h6-11,16-17,26H,5,12-15,19-22H2,1-4H3,(H,47,48)
InChIKeyAELAMVNAXVUNEO-UHFFFAOYSA-N
MW672.79 g/mol
LogP6.40
Rot. Bonds9

About 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 135147956) has the molecular formula C39H40N6O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID135147956
Molecular FormulaC39H40N6O5
Molecular Weight672.79 g/mol
Exact Mass672.31
IUPAC Name1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC(C(=O)O)CC7)cc(C#N)c6o5)c4C)c3C)oc2C1
InChIInChI=1S/C39H40N6O5/c1-5-43(4)22-35(46)45-20-33-34(21-45)49-37(42-33)30-10-6-8-28(23(30)2)29-9-7-11-31(24(29)3)38-41-32-17-25(16-27(18-40)36(32)50-38)19-44-14-12-26(13-15-44)39(47)48/h6-11,16-17,26H,5,12-15,19-22H2,1-4H3,(H,47,48)
InChIKeyAELAMVNAXVUNEO-UHFFFAOYSA-N
XLogP6.40
TPSA139.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148187
(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135148221
2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139338520
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135178386
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 139551705
tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147828
2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 163293899
1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135148603

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 135147956) is 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is CCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC(C(=O)O)CC7)cc(C#N)c6o5)c4C)c3C)oc2C1.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is AELAMVNAXVUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O5/c1-5-43(4)22-35(46)45-20-33-34(21-45)49-37(42-33)30-10-6-8-28(23(30)2)29-9-7-11-31(24(29)3)38-41-32-17-25(16-27(18-40)36(32)50-38)19-44-14-12-26(13-15-44)39(47)48/h6-11,16-17,26H,5,12-15,19-22H2,1-4H3,(H,47,48).
What are the key properties of 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 672.79 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135147956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).