2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one

C46H38N8O2 — CID 155479092

IUPAC2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)c1ncc(-c2ccc3c(c2)C(=O)NC3)cc1-c1ccc2c(c1)C(=O)N(CC(C)c1ncc(-c3cnc4[nH]ccc4c3)cc1-c1cnc3[nH]ccc3c1)C2
InChIInChI=1S/C46H38N8O2/c1-25(2)41-37(16-34(19-49-41)27-4-6-31-18-53-45(55)39(31)14-27)28-5-7-32-24-54(46(56)40(32)15-28)23-26(3)42-38(36-13-30-9-11-48-44(30)52-22-36)17-35(20-50-42)33-12-29-8-10-47-43(29)51-21-33/h4-17,19-22,25-26H,18,23-24H2,1-3H3,(H,47,51)(H,48,52)(H,53,55)
InChIKeyABNAGCKGEHAVMG-UHFFFAOYSA-N
MW734.86 g/mol
LogP9.02
Rot. Bonds8

About 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one

2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one (PubChem CID 155479092) has the molecular formula C46H38N8O2 and a molecular weight of 734.86 g/mol. Its IUPAC name is 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one
PubChem CID155479092
Molecular FormulaC46H38N8O2
Molecular Weight734.86 g/mol
Exact Mass734.31
IUPAC Name2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)c1ncc(-c2ccc3c(c2)C(=O)NC3)cc1-c1ccc2c(c1)C(=O)N(CC(C)c1ncc(-c3cnc4[nH]ccc4c3)cc1-c1cnc3[nH]ccc3c1)C2
InChIInChI=1S/C46H38N8O2/c1-25(2)41-37(16-34(19-49-41)27-4-6-31-18-53-45(55)39(31)14-27)28-5-7-32-24-54(46(56)40(32)15-28)23-26(3)42-38(36-13-30-9-11-48-44(30)52-22-36)17-35(20-50-42)33-12-29-8-10-47-43(29)51-21-33/h4-17,19-22,25-26H,18,23-24H2,1-3H3,(H,47,51)(H,48,52)(H,53,55)
InChIKeyABNAGCKGEHAVMG-UHFFFAOYSA-N
XLogP9.02
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one (CID 155479092) is 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one is CC(C)c1ncc(-c2ccc3c(c2)C(=O)NC3)cc1-c1ccc2c(c1)C(=O)N(CC(C)c1ncc(-c3cnc4[nH]ccc4c3)cc1-c1cnc3[nH]ccc3c1)C2.
What is the InChIKey of 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one?
The InChIKey is ABNAGCKGEHAVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O2/c1-25(2)41-37(16-34(19-49-41)27-4-6-31-18-53-45(55)39(31)14-27)28-5-7-32-24-54(46(56)40(32)15-28)23-26(3)42-38(36-13-30-9-11-48-44(30)52-22-36)17-35(20-50-42)33-12-29-8-10-47-43(29)51-21-33/h4-17,19-22,25-26H,18,23-24H2,1-3H3,(H,47,51)(H,48,52)(H,53,55).
What are the key properties of 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one?
2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one has a molecular weight of 734.86 g/mol, XLogP of 9.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 155479092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).