N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide

C31H41N5O4 — CID 129140705

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

N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide (PubChem CID 129140705) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide
• PubChem CID: 129140705
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide
• SMILES: CCCOCCC(=O)NCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCC(C)C)c2-c2ccccc21
• InChI: InChI=1S/C31H41N5O4/c1-4-18-39-20-15-28(37)32-16-13-29(38)35-22-24-9-5-6-10-25(24)30-31(26-11-7-8-12-27(26)35)36(34-33-30)17-21-40-19-14-23(2)3/h5-12,23H,4,13-22H2,1-3H3,(H,32,37)
• InChIKey: XUOVSKUDJNJBTG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide (CID 129140705) is N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide.

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

The canonical SMILES for N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide is CCCOCCC(=O)NCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCC(C)C)c2-c2ccccc21.

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

The InChIKey is XUOVSKUDJNJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-4-18-39-20-15-28(37)32-16-13-29(38)35-22-24-9-5-6-10-25(24)30-31(26-11-7-8-12-27(26)35)36(34-33-30)17-21-40-19-14-23(2)3/h5-12,23H,4,13-22H2,1-3H3,(H,32,37).

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

N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide has a molecular weight of 547.70 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide is sourced from PubChem (CID 129140705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).