2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate

C65H85N11O10 — CID 162231858

About 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate

2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate (PubChem CID 162231858) has the molecular formula C65H85N11O10 and a molecular weight of 1180.46 g/mol. Its IUPAC name is 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate.

Molecular Properties

• Compound Name: 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate
• PubChem CID: 162231858
• Molecular Formula: C65H85N11O10
• Molecular Weight: 1180.46 g/mol
• Exact Mass: 1179.65
• IUPAC Name: 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate
• SMILES: CCCCCNC(=O)OCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCOCCC)c1ccccc1-2.CCCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCCC(=O)CCOCCC)Cc1ccccc1-2
• InChI: InChI=1S/C33H43N5O5.C32H42N6O5/c1-3-5-10-19-34-33(41)43-23-20-38-32-28-15-8-9-16-29(28)37(24-25-12-6-7-14-27(25)31(32)35-36-38)30(40)17-11-13-26(39)18-22-42-21-4-2;1-3-5-10-17-34-32(41)43-22-19-38-31-25-12-7-6-11-24(25)23-37(27-14-9-8-13-26(27)30(31)35-36-38)29(40)15-18-33-28(39)16-21-42-20-4-2/h6-9,12,14-16H,3-5,10-11,13,17-24H2,1-2H3,(H,34,41);6-9,11-14H,3-5,10,15-23H2,1-2H3,(H,33,39)(H,34,41)
• InChIKey: ZVNOLPNFYYYMPG-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 243.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.46
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate?

The IUPAC name of 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate (CID 162231858) is 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate.

What is the SMILES notation for 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate?

The canonical SMILES for 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate is CCCCCNC(=O)OCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCOCCC)c1ccccc1-2.CCCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCCC(=O)CCOCCC)Cc1ccccc1-2.

What is the InChIKey of 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate?

The InChIKey is ZVNOLPNFYYYMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5.C32H42N6O5/c1-3-5-10-19-34-33(41)43-23-20-38-32-28-15-8-9-16-29(28)37(24-25-12-6-7-14-27(25)31(32)35-36-38)30(40)17-11-13-26(39)18-22-42-21-4-2;1-3-5-10-17-34-32(41)43-22-19-38-31-25-12-7-6-11-24(25)23-37(27-14-9-8-13-26(27)30(31)35-36-38)29(40)15-18-33-28(39)16-21-42-20-4-2/h6-9,12,14-16H,3-5,10-11,13,17-24H2,1-2H3,(H,34,41);6-9,11-14H,3-5,10,15-23H2,1-2H3,(H,33,39)(H,34,41).

What are the key properties of 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate?

2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate has a molecular weight of 1180.46 g/mol, XLogP of 10.63, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[13-(5-oxo-7-propoxyheptanoyl)-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]ethyl N-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate is sourced from PubChem (CID 162231858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).