4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine

C40H37BrN6O2 — CID 159682209

IUPAC4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
SMILESBrc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1
InChIInChI=1S/C23H21N3O.C17H16BrN3O/c1-2-4-17(5-3-1)18-6-7-21-20(14-18)16-25-23(21)19-8-9-24-22(15-19)26-10-12-27-13-11-26;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21/h1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2
InChIKeyMVINVYGTVLZKJZ-UHFFFAOYSA-N
MW713.68 g/mol
LogP6.97
Rot. Bonds5

About 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine

4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine (PubChem CID 159682209) has the molecular formula C40H37BrN6O2 and a molecular weight of 713.68 g/mol. Its IUPAC name is 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
PubChem CID159682209
Molecular FormulaC40H37BrN6O2
Molecular Weight713.68 g/mol
Exact Mass712.22
IUPAC Name4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
SMILESBrc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1
InChIInChI=1S/C23H21N3O.C17H16BrN3O/c1-2-4-17(5-3-1)18-6-7-21-20(14-18)16-25-23(21)19-8-9-24-22(15-19)26-10-12-27-13-11-26;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21/h1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2
InChIKeyMVINVYGTVLZKJZ-UHFFFAOYSA-N
XLogP6.97
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(5-(4-(2,5-Bis(4-bromophenyl)pyrrolidin-1-yl)phenyl)pyridin-2-yl)morpholine
CID 67236552
4-[4-[[4-(6-Bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]oxymethyl]-2-pyridinyl]morpholine
CID 141851292
Methylidene-[3-(2-morpholin-4-yl-4-pyridinyl)-2,1lambda2-benzazastannol-5-yl]-lambda3-bromane
CID 144697688
4-[4-(5-Bromo-2,1lambda2-benzazastannol-3-yl)-2-pyridinyl]morpholine
CID 144697897
4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 147279170
4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)
CID 157153989
4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157153990
4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157153991
4-[4-(4-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(4-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157423894
4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(6-pyridin-3-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157599660
4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157599661
4-[4-(6-pyridin-3-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157599662

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine (CID 159682209) is 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine is Brc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1.
What is the InChIKey of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
The InChIKey is MVINVYGTVLZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C17H16BrN3O/c1-2-4-17(5-3-1)18-6-7-21-20(14-18)16-25-23(21)19-8-9-24-22(15-19)26-10-12-27-13-11-26;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21/h1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2.
What are the key properties of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine?
4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine has a molecular weight of 713.68 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 159682209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).