5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide

C33H41N5O3 — CID 176696063

About 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide

5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide (PubChem CID 176696063) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide
• PubChem CID: 176696063
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide
• SMILES: CC(C)(CCC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(CCCCC(N)=O)c2-c2ccccc21)C(=O)C1CC1
• InChI: InChI=1S/C33H41N5O3/c1-32(2,30(40)22-16-17-22)18-19-33(3,4)31(41)37-21-23-11-5-6-12-24(23)28-29(25-13-7-8-14-26(25)37)38(36-35-28)20-10-9-15-27(34)39/h5-8,11-14,22H,9-10,15-21H2,1-4H3,(H2,34,39)
• InChIKey: GOOWLWGUXTYILW-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.93
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 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide?

The IUPAC name of 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide (CID 176696063) is 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide.

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

The canonical SMILES for 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide is CC(C)(CCC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(CCCCC(N)=O)c2-c2ccccc21)C(=O)C1CC1.

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

The InChIKey is GOOWLWGUXTYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-32(2,30(40)22-16-17-22)18-19-33(3,4)31(41)37-21-23-11-5-6-12-24(23)28-29(25-13-7-8-14-26(25)37)38(36-35-28)20-10-9-15-27(34)39/h5-8,11-14,22H,9-10,15-21H2,1-4H3,(H2,34,39).

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

5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide has a molecular weight of 555.72 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide is sourced from PubChem (CID 176696063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).