N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide

C33H32N6O — CID 177299982

About N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide (PubChem CID 177299982) has the molecular formula C33H32N6O and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide
• PubChem CID: 177299982
• Molecular Formula: C33H32N6O
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.26
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2nc3ccc4n[nH]c(C#Cc5ccncc5)c4c3c3c2CCCCC3)cc1
• InChI: InChI=1S/C33H32N6O/c1-39(2)21-20-35-33(40)24-11-9-23(10-12-24)32-26-7-5-3-4-6-25(26)30-27(36-32)14-15-29-31(30)28(37-38-29)13-8-22-16-18-34-19-17-22/h9-12,14-19H,3-7,20-21H2,1-2H3,(H,35,40)(H,37,38)
• InChIKey: NBEXPVMZIMFUTG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.13
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-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide (CID 177299982) is N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc4n[nH]c(C#Cc5ccncc5)c4c3c3c2CCCCC3)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide?

The InChIKey is NBEXPVMZIMFUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O/c1-39(2)21-20-35-33(40)24-11-9-23(10-12-24)32-26-7-5-3-4-6-25(26)30-27(36-32)14-15-29-31(30)28(37-38-29)13-8-22-16-18-34-19-17-22/h9-12,14-19H,3-7,20-21H2,1-2H3,(H,35,40)(H,37,38).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide?

N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide has a molecular weight of 528.66 g/mol, XLogP of 5.13, 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-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide is sourced from PubChem (CID 177299982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).