N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide

C32H30N6O — CID 177299904

About N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide (PubChem CID 177299904) has the molecular formula C32H30N6O and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide
• PubChem CID: 177299904
• Molecular Formula: C32H30N6O
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2nc3ccc4n[nH]c(C#Cc5ccncc5)c4c3c3c2CCCC3)cc1
• InChI: InChI=1S/C32H30N6O/c1-38(2)20-19-34-32(39)23-10-8-22(9-11-23)31-25-6-4-3-5-24(25)29-26(35-31)13-14-28-30(29)27(36-37-28)12-7-21-15-17-33-18-16-21/h8-11,13-18H,3-6,19-20H2,1-2H3,(H,34,39)(H,36,37)
• InChIKey: YLCHLCLAVUAIPC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide (CID 177299904) is N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc4n[nH]c(C#Cc5ccncc5)c4c3c3c2CCCC3)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide?

The InChIKey is YLCHLCLAVUAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O/c1-38(2)20-19-34-32(39)23-10-8-22(9-11-23)31-25-6-4-3-5-24(25)29-26(35-31)13-14-28-30(29)27(36-37-28)12-7-21-15-17-33-18-16-21/h8-11,13-18H,3-6,19-20H2,1-2H3,(H,34,39)(H,36,37).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide?

N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide has a molecular weight of 514.63 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide is sourced from PubChem (CID 177299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).