N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide

C26H24ClN5O — CID 70964984

About N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide (PubChem CID 70964984) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide
• PubChem CID: 70964984
• Molecular Formula: C26H24ClN5O
• Molecular Weight: 457.97 g/mol
• Exact Mass: 457.17
• IUPAC Name: N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc2cc1CCC1C=CC=C(C1)Nc1ncc(Cl)c(n1)N2
• InChI: InChI=1S/C26H24ClN5O/c1-16-5-2-3-8-21(16)25(33)31-23-12-11-20-14-18(23)10-9-17-6-4-7-19(13-17)30-26-28-15-22(27)24(29-20)32-26/h2-8,11-12,14-15,17H,9-10,13H2,1H3,(H,31,33)(H2,28,29,30,32)
• InChIKey: HGNWQVAZWOBHDM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide?

The IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide (CID 70964984) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide.

What is the SMILES notation for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide?

The canonical SMILES for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc2cc1CCC1C=CC=C(C1)Nc1ncc(Cl)c(n1)N2.

What is the InChIKey of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide?

The InChIKey is HGNWQVAZWOBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-16-5-2-3-8-21(16)25(33)31-23-12-11-20-14-18(23)10-9-17-6-4-7-19(13-17)30-26-28-15-22(27)24(29-20)32-26/h2-8,11-12,14-15,17H,9-10,13H2,1H3,(H,31,33)(H2,28,29,30,32).

What are the key properties of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide?

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide has a molecular weight of 457.97 g/mol, XLogP of 6.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-methylbenzamide is sourced from PubChem (CID 70964984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).