N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide

C36H40N8O — CID 177299856

IUPACN-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide
SMILESCc1cnc(C(C)NC(=O)c2ccc(-c3nc4ccc5n[nH]c(C#CCN6CCN(C)CC6)c5c4c4c3CCCCC4)cc2)[nH]1
InChIInChI=1S/C36H40N8O/c1-23-22-37-35(38-23)24(2)39-36(45)26-13-11-25(12-14-26)34-28-9-6-4-5-8-27(28)32-29(40-34)15-16-31-33(32)30(41-42-31)10-7-17-44-20-18-43(3)19-21-44/h11-16,22,24H,4-6,8-9,17-21H2,1-3H3,(H,37,38)(H,39,45)(H,41,42)
InChIKeyQMBGKESWSLKGIF-UHFFFAOYSA-N
MW600.77 g/mol
LogP5.17
Rot. Bonds5

About N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 177299856) has the molecular formula C36H40N8O and a molecular weight of 600.77 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 NameN-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 CID177299856
Molecular FormulaC36H40N8O
Molecular Weight600.77 g/mol
Exact Mass600.33
IUPAC NameN-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide
SMILESCc1cnc(C(C)NC(=O)c2ccc(-c3nc4ccc5n[nH]c(C#CCN6CCN(C)CC6)c5c4c4c3CCCCC4)cc2)[nH]1
InChIInChI=1S/C36H40N8O/c1-23-22-37-35(38-23)24(2)39-36(45)26-13-11-25(12-14-26)34-28-9-6-4-5-8-27(28)32-29(40-34)15-16-31-33(32)30(41-42-31)10-7-17-44-20-18-43(3)19-21-44/h11-16,22,24H,4-6,8-9,17-21H2,1-3H3,(H,37,38)(H,39,45)(H,41,42)
InChIKeyQMBGKESWSLKGIF-UHFFFAOYSA-N
XLogP5.17
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 177299856) is N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 Cc1cnc(C(C)NC(=O)c2ccc(-c3nc4ccc5n[nH]c(C#CCN6CCN(C)CC6)c5c4c4c3CCCCC4)cc2)[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 QMBGKESWSLKGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O/c1-23-22-37-35(38-23)24(2)39-36(45)26-13-11-25(12-14-26)34-28-9-6-4-5-8-27(28)32-29(40-34)15-16-31-33(32)30(41-42-31)10-7-17-44-20-18-43(3)19-21-44/h11-16,22,24H,4-6,8-9,17-21H2,1-3H3,(H,37,38)(H,39,45)(H,41,42).
What are the key properties of N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 600.77 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-[17-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 177299856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).