7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C32H39N7O2 — CID 123242558

About 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 123242558) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

• Compound Name: 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
• PubChem CID: 123242558
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
• SMILES: C=C(NOCC)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3
• InChI: InChI=1S/C32H39N7O2/c1-5-41-35-20(2)21-7-10-27-23(17-21)29-24-18-33-32(40)30(24)28-22(8-9-26-25(28)19-37(4)34-26)31(29)39(27)12-6-11-38-15-13-36(3)14-16-38/h7,10,17,19,35H,2,5-6,8-9,11-16,18H2,1,3-4H3,(H,33,40)
• InChIKey: BJXFQJINTGMPIE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 79.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?

The IUPAC name of 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 123242558) is 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

What is the SMILES notation for 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?

The canonical SMILES for 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is C=C(NOCC)c1ccc2c(c1)c1c3c(c4c(c1n2CCCN1CCN(C)CC1)CCc1nn(C)cc1-4)C(=O)NC3.

What is the InChIKey of 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?

The InChIKey is BJXFQJINTGMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-5-41-35-20(2)21-7-10-27-23(17-21)29-24-18-33-32(40)30(24)28-22(8-9-26-25(28)19-37(4)34-26)31(29)39(27)12-6-11-38-15-13-36(3)14-16-38/h7,10,17,19,35H,2,5-6,8-9,11-16,18H2,1,3-4H3,(H,33,40).

What are the key properties of 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?

7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 553.71 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(ethoxyamino)ethenyl]-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 123242558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).