N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide

C28H33N5O3 — CID 158989569

About N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide

N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide (PubChem CID 158989569) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide.

Molecular Properties

• Compound Name: N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide
• PubChem CID: 158989569
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide
• SMILES: CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2c(nnn2CCCC(=O)NC)-c2ccccc21
• InChI: InChI=1S/C28H33N5O3/c1-3-21(34)12-5-9-17-26(36)32-19-20-11-4-6-13-22(20)28-27(23-14-7-8-15-24(23)32)30-31-33(28)18-10-16-25(35)29-2/h4,6-8,11,13-15H,3,5,9-10,12,16-19H2,1-2H3,(H,29,35)
• InChIKey: WXDXGGIJUNUTDM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide?

The IUPAC name of N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide (CID 158989569) is N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide.

What is the SMILES notation for N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide?

The canonical SMILES for N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide is CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2c(nnn2CCCC(=O)NC)-c2ccccc21.

What is the InChIKey of N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide?

The InChIKey is WXDXGGIJUNUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-21(34)12-5-9-17-26(36)32-19-20-11-4-6-13-22(20)28-27(23-14-7-8-15-24(23)32)30-31-33(28)18-10-16-25(35)29-2/h4,6-8,11,13-15H,3,5,9-10,12,16-19H2,1-2H3,(H,29,35).

What are the key properties of N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide?

N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide has a molecular weight of 487.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide is sourced from PubChem (CID 158989569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).