carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C31H35N5O3 — CID 161401425

About carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 161401425) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 161401425
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1.O=C=O
• InChI: InChI=1S/C30H35N5O.CO2/c1-21-4-11-28(18-26(21)10-7-24-17-27-16-22(2)32-29(27)31-19-24)33-30(36)25-8-5-23(6-9-25)20-35-14-12-34(3)13-15-35;2-1-3/h4-6,8-9,11,16-19H,7,10,12-15,20H2,1-3H3,(H,31,32)(H,33,36)
• InChIKey: VUHCHXFSFRLKOI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 161401425) is carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1.O=C=O.

What is the InChIKey of carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is VUHCHXFSFRLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O.CO2/c1-21-4-11-28(18-26(21)10-7-24-17-27-16-22(2)32-29(27)31-19-24)33-30(36)25-8-5-23(6-9-25)20-35-14-12-34(3)13-15-35;2-1-3/h4-6,8-9,11,16-19H,7,10,12-15,20H2,1-3H3,(H,31,32)(H,33,36);.

What are the key properties of carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 525.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 161401425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).