1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea

C22H24ClN7O2 — CID 143884540

About 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea (PubChem CID 143884540) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea
• PubChem CID: 143884540
• Molecular Formula: C22H24ClN7O2
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.17
• IUPAC Name: 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea
• SMILES: CONCCNC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
• InChI: InChI=1S/C22H24ClN7O2/c1-32-26-10-9-24-22(31)29-19-8-7-17-12-15(19)6-5-14-3-2-4-16(11-14)28-21-25-13-18(23)20(27-17)30-21/h2-4,7-8,11-13,26H,5-6,9-10H2,1H3,(H2,24,29,31)(H2,25,27,28,30)
• InChIKey: DETVCOKGTHQPFI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 112.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea?

The IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea (CID 143884540) is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea.

What is the SMILES notation for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea?

The canonical SMILES for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea is CONCCNC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.

What is the InChIKey of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea?

The InChIKey is DETVCOKGTHQPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-32-26-10-9-24-22(31)29-19-8-7-17-12-15(19)6-5-14-3-2-4-16(11-14)28-21-25-13-18(23)20(27-17)30-21/h2-4,7-8,11-13,26H,5-6,9-10H2,1H3,(H2,24,29,31)(H2,25,27,28,30).

What are the key properties of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea?

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea has a molecular weight of 453.93 g/mol, XLogP of 3.99, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[2-(methoxyamino)ethyl]urea is sourced from PubChem (CID 143884540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).