20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C59H82N10O9 — CID 171639219

About 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 171639219) has the molecular formula C59H82N10O9 and a molecular weight of 1075.37 g/mol. Its IUPAC name is 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

• Compound Name: 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
• PubChem CID: 171639219
• Molecular Formula: C59H82N10O9
• Molecular Weight: 1075.37 g/mol
• Exact Mass: 1074.63
• IUPAC Name: 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
• SMILES: COc1cc2c3c(n(CCCNCCOCCOCCOCCN4C=C(CCCN(C)CCCNc5nc(CN(C)C6CCC(C(C)(C)C)CC6)nc6ccccc56)NN4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
• InChI: InChI=1S/C59H82N10O9/c1-59(2,3)40-16-18-42(19-17-40)67(5)38-53-62-48-15-9-8-14-43(48)57(63-53)61-21-12-24-66(4)23-10-13-41-37-68(65-64-41)26-28-75-30-32-76-31-29-74-27-22-60-20-11-25-69-55-45-34-51-52(78-39-77-51)35-46(45)56(70)54(55)44-33-49(72-6)50(73-7)36-47(44)58(69)71/h8-9,14-15,33-37,40,42,60,64-65H,10-13,16-32,38-39H2,1-7H3,(H,61,62,63)
• InChIKey: FBCJBSUJQWWDFE-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 187.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.37
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

The IUPAC name of 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 171639219) is 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

What is the SMILES notation for 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

The canonical SMILES for 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c3c(n(CCCNCCOCCOCCOCCN4C=C(CCCN(C)CCCNc5nc(CN(C)C6CCC(C(C)(C)C)CC6)nc6ccccc56)NN4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.

What is the InChIKey of 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

The InChIKey is FBCJBSUJQWWDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82N10O9/c1-59(2,3)40-16-18-42(19-17-40)67(5)38-53-62-48-15-9-8-14-43(48)57(63-53)61-21-12-24-66(4)23-10-13-41-37-68(65-64-41)26-28-75-30-32-76-31-29-74-27-22-60-20-11-25-69-55-45-34-51-52(78-39-77-51)35-46(45)56(70)54(55)44-33-49(72-6)50(73-7)36-47(44)58(69)71/h8-9,14-15,33-37,40,42,60,64-65H,10-13,16-32,38-39H2,1-7H3,(H,61,62,63).

What are the key properties of 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 1075.37 g/mol, XLogP of 7.35, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 171639219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).