tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)

C87H96N6O23 — CID 160610123

About tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)

tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide) (PubChem CID 160610123) has the molecular formula C87H96N6O23 and a molecular weight of 1593.74 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide).

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)
• PubChem CID: 160610123
• Molecular Formula: C87H96N6O23
• Molecular Weight: 1593.74 g/mol
• Exact Mass: 1592.65
• IUPAC Name: tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)
• SMILES: CCCOc1cc(C(O)CNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C3=O)ccc1N(CCC)CC(=O)OCC.CCCOc1cc(CNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C3=O)ccc1N(CCC)CC(=O)OCC.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C42H49N3O8.C41H47N3O7.4CO2/c1-7-21-44(26-37(47)51-9-3)34-20-17-29(23-36(34)52-22-8-2)35(46)24-43-33-19-18-32-38-30(33)11-10-12-31(38)39(48)45(40(32)49)25-27-13-15-28(16-14-27)41(50)53-42(4,5)6;1-7-21-43(26-36(45)49-9-3)34-20-15-28(23-35(34)50-22-8-2)24-42-33-19-18-32-37-30(33)11-10-12-31(37)38(46)44(39(32)47)25-27-13-16-29(17-14-27)40(48)51-41(4,5)6;4*2-1-3/h10-20,23,35,43,46H,7-9,21-22,24-26H2,1-6H3;10-20,23,42H,7-9,21-22,24-26H2,1-6H3
• InChIKey: RFKFCCMSNGHSSH-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 385.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.74
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)?

The IUPAC name of tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide) (CID 160610123) is tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide).

What is the SMILES notation for tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)?

The canonical SMILES for tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide) is CCCOc1cc(C(O)CNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C3=O)ccc1N(CCC)CC(=O)OCC.CCCOc1cc(CNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C3=O)ccc1N(CCC)CC(=O)OCC.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)?

The InChIKey is RFKFCCMSNGHSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N3O8.C41H47N3O7.4CO2/c1-7-21-44(26-37(47)51-9-3)34-20-17-29(23-36(34)52-22-8-2)35(46)24-43-33-19-18-32-38-30(33)11-10-12-31(38)39(48)45(40(32)49)25-27-13-15-28(16-14-27)41(50)53-42(4,5)6;1-7-21-43(26-36(45)49-9-3)34-20-15-28(23-35(34)50-22-8-2)24-42-33-19-18-32-37-30(33)11-10-12-31(37)38(46)44(39(32)47)25-27-13-16-29(17-14-27)40(48)51-41(4,5)6;4*2-1-3/h10-20,23,35,43,46H,7-9,21-22,24-26H2,1-6H3;10-20,23,42H,7-9,21-22,24-26H2,1-6H3;;;;.

What are the key properties of tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide)?

tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide) has a molecular weight of 1593.74 g/mol, XLogP of 12.74, 31 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[2-[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]-2-hydroxyethyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tert-butyl 4-[[6-[[4-[(2-ethoxy-2-oxoethyl)-propylamino]-3-propoxyphenyl]methylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoate;tetrakis(carbon dioxide) is sourced from PubChem (CID 160610123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).