4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone

C50H48BrN7O5 — CID 158362061

About 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone

4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone (PubChem CID 158362061) has the molecular formula C50H48BrN7O5 and a molecular weight of 906.88 g/mol. Its IUPAC name is 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone
• PubChem CID: 158362061
• Molecular Formula: C50H48BrN7O5
• Molecular Weight: 906.88 g/mol
• Exact Mass: 905.29
• IUPAC Name: 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone
• SMILES: Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CON(C)C(=O)c1ccccc1.O=C(c1ccccc1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2
• InChI: InChI=1S/C24H21N3O2.C17H16BrN3O.C9H11NO2/c28-24(17-4-2-1-3-5-17)19-6-7-20-16-26-23(21(20)14-19)18-8-9-25-22(15-18)27-10-12-29-13-11-27;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;1-10(12-2)9(11)8-6-4-3-5-7-8/h1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2;3-7H,1-2H3
• InChIKey: GTPBDBLPEQZCOD-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 122.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.88
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone?

The IUPAC name of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone (CID 158362061) is 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone.

What is the SMILES notation for 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone?

The canonical SMILES for 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone is Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CON(C)C(=O)c1ccccc1.O=C(c1ccccc1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.

What is the InChIKey of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone?

The InChIKey is GTPBDBLPEQZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2.C17H16BrN3O.C9H11NO2/c28-24(17-4-2-1-3-5-17)19-6-7-20-16-26-23(21(20)14-19)18-8-9-25-22(15-18)27-10-12-29-13-11-27;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;1-10(12-2)9(11)8-6-4-3-5-7-8/h1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2;3-7H,1-2H3.

What are the key properties of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone?

4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone has a molecular weight of 906.88 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;N-methoxy-N-methylbenzamide;[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-phenylmethanone is sourced from PubChem (CID 158362061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).