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)pyridine-4-carboxamide

C24H21ClN6O — CID 70964945

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)pyridine-4-carboxamide

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)pyridine-4-carboxamide (PubChem CID 70964945) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 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)pyridine-4-carboxamide.

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)pyridine-4-carboxamide
• PubChem CID: 70964945
• Molecular Formula: C24H21ClN6O
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.15
• 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)pyridine-4-carboxamide
• SMILES: O=C(Nc1ccc2cc1CCC1C=CC=C(C1)Nc1ncc(Cl)c(n1)N2)c1ccncc1
• InChI: InChI=1S/C24H21ClN6O/c25-20-14-27-24-29-18-3-1-2-15(12-18)4-5-17-13-19(28-22(20)31-24)6-7-21(17)30-23(32)16-8-10-26-11-9-16/h1-3,6-11,13-15H,4-5,12H2,(H,30,32)(H2,27,28,29,31)
• InChIKey: OIRPICOTIGEIBJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)pyridine-4-carboxamide?

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)pyridine-4-carboxamide (CID 70964945) 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)pyridine-4-carboxamide.

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)pyridine-4-carboxamide?

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)pyridine-4-carboxamide is O=C(Nc1ccc2cc1CCC1C=CC=C(C1)Nc1ncc(Cl)c(n1)N2)c1ccncc1.

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)pyridine-4-carboxamide?

The InChIKey is OIRPICOTIGEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c25-20-14-27-24-29-18-3-1-2-15(12-18)4-5-17-13-19(28-22(20)31-24)6-7-21(17)30-23(32)16-8-10-26-11-9-16/h1-3,6-11,13-15H,4-5,12H2,(H,30,32)(H2,27,28,29,31).

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)pyridine-4-carboxamide?

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)pyridine-4-carboxamide has a molecular weight of 444.93 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 6 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)pyridine-4-carboxamide is sourced from PubChem (CID 70964945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).