19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione

C30H38N6O5 — CID 159504693

About 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione

19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione (PubChem CID 159504693) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione.

Molecular Properties

• Compound Name: 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione
• PubChem CID: 159504693
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione
• SMILES: COc1ccc2cc1OCCNC(=O)C(CCCCN(C)C)NC(=O)COc1ccc(cc1)Nc1cc(ncn1)C2
• InChI: InChI=1S/C30H38N6O5/c1-36(2)14-5-4-6-25-30(38)31-13-15-40-27-17-21(7-12-26(27)39-3)16-23-18-28(33-20-32-23)34-22-8-10-24(11-9-22)41-19-29(37)35-25/h7-12,17-18,20,25H,4-6,13-16,19H2,1-3H3,(H,31,38)(H,35,37)(H,32,33,34)
• InChIKey: LZVIMSCOSCQKSQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione?

The IUPAC name of 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione (CID 159504693) is 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione.

What is the SMILES notation for 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione?

The canonical SMILES for 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione is COc1ccc2cc1OCCNC(=O)C(CCCCN(C)C)NC(=O)COc1ccc(cc1)Nc1cc(ncn1)C2.

What is the InChIKey of 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione?

The InChIKey is LZVIMSCOSCQKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-36(2)14-5-4-6-25-30(38)31-13-15-40-27-17-21(7-12-26(27)39-3)16-23-18-28(33-20-32-23)34-22-8-10-24(11-9-22)41-19-29(37)35-25/h7-12,17-18,20,25H,4-6,13-16,19H2,1-3H3,(H,31,38)(H,35,37)(H,32,33,34).

What are the key properties of 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione?

19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione has a molecular weight of 562.67 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione is sourced from PubChem (CID 159504693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).