4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C34H33N7O2 — CID 165410792

About 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410792) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410792
• Molecular Formula: C34H33N7O2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc([C@H]4COC[C@@H](C5CCC5)N4)cc3C2=O)c1
• InChI: InChI=1S/C34H33N7O2/c1-40-19-36-39-33(40)28-11-20(15-35)5-10-26(28)25-13-29(22-6-7-22)38-32(14-25)41-16-24-9-8-23(12-27(24)34(41)42)31-18-43-17-30(37-31)21-3-2-4-21/h5,8-14,19,21-22,30-31,37H,2-4,6-7,16-18H2,1H3/t30-,31+/m0/s1
• InChIKey: DEHHZUUYQRFIPU-IOWSJCHKSA-N
• XLogP: 5.28
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410792) is 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc([C@H]4COC[C@@H](C5CCC5)N4)cc3C2=O)c1.

What is the InChIKey of 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is DEHHZUUYQRFIPU-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-40-19-36-39-33(40)28-11-20(15-35)5-10-26(28)25-13-29(22-6-7-22)38-32(14-25)41-16-24-9-8-23(12-27(24)34(41)42)31-18-43-17-30(37-31)21-3-2-4-21/h5,8-14,19,21-22,30-31,37H,2-4,6-7,16-18H2,1H3/t30-,31+/m0/s1.

What are the key properties of 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 571.69 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(3S,5R)-5-cyclobutylmorpholin-3-yl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).