6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide

C39H43N9O4 — CID 178056057

About 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide

6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide (PubChem CID 178056057) has the molecular formula C39H43N9O4 and a molecular weight of 701.83 g/mol. Its IUPAC name is 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
• PubChem CID: 178056057
• Molecular Formula: C39H43N9O4
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.34
• IUPAC Name: 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
• SMILES: CC(CCC(=O)NC=O)N1Cc2c(C#CCN3CCN(c4ccc(C(=O)Nc5cc6[nH]c(C7CCCN7C)cc6cn5)cn4)CC3)cccc2C1=O
• InChI: InChI=1S/C39H43N9O4/c1-26(10-13-37(50)42-25-49)48-24-31-27(6-3-8-30(31)39(48)52)7-4-15-46-16-18-47(19-17-46)36-12-11-28(22-41-36)38(51)44-35-21-32-29(23-40-35)20-33(43-32)34-9-5-14-45(34)2/h3,6,8,11-12,20-23,25-26,34,43H,5,9-10,13-19,24H2,1-2H3,(H,40,44,51)(H,42,49,50)
• InChIKey: UEGVXDMEBRASOW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide (CID 178056057) is 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide is CC(CCC(=O)NC=O)N1Cc2c(C#CCN3CCN(c4ccc(C(=O)Nc5cc6[nH]c(C7CCCN7C)cc6cn5)cn4)CC3)cccc2C1=O.

What is the InChIKey of 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide?

The InChIKey is UEGVXDMEBRASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N9O4/c1-26(10-13-37(50)42-25-49)48-24-31-27(6-3-8-30(31)39(48)52)7-4-15-46-16-18-47(19-17-46)36-12-11-28(22-41-36)38(51)44-35-21-32-29(23-40-35)20-33(43-32)34-9-5-14-45(34)2/h3,6,8,11-12,20-23,25-26,34,43H,5,9-10,13-19,24H2,1-2H3,(H,40,44,51)(H,42,49,50).

What are the key properties of 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide?

6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide has a molecular weight of 701.83 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 178056057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).