1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C49H48N6O10 — CID 172767577

About 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172767577) has the molecular formula C49H48N6O10 and a molecular weight of 880.95 g/mol. Its IUPAC name is 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172767577
• Molecular Formula: C49H48N6O10
• Molecular Weight: 880.95 g/mol
• Exact Mass: 880.34
• IUPAC Name: 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(cc1OC)N(C13CC(N(C(=O)C4(C(N)=O)CC4)c4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4)(C1)C3)CC=C2Oc1ccc(NC(=O)C2(C(N)=O)CC2)cc1
• InChI: InChI=1S/C49H48N6O10/c1-60-38-21-32-34(23-40(38)62-3)52-19-13-36(32)64-31-11-7-29(8-12-31)55(45(59)49(17-18-49)43(51)57)47-25-46(26-47,27-47)54-20-14-37(33-22-39(61-2)41(63-4)24-35(33)54)65-30-9-5-28(6-10-30)53-44(58)48(15-16-48)42(50)56/h5-14,19,21-24H,15-18,20,25-27H2,1-4H3,(H2,50,56)(H2,51,57)(H,53,58)
• InChIKey: MNFHUDFTSWUMCD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 207.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.95
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 172767577) is 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(cc1OC)N(C13CC(N(C(=O)C4(C(N)=O)CC4)c4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4)(C1)C3)CC=C2Oc1ccc(NC(=O)C2(C(N)=O)CC2)cc1.

What is the InChIKey of 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is MNFHUDFTSWUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N6O10/c1-60-38-21-32-34(23-40(38)62-3)52-19-13-36(32)64-31-11-7-29(8-12-31)55(45(59)49(17-18-49)43(51)57)47-25-46(26-47,27-47)54-20-14-37(33-22-39(61-2)41(63-4)24-35(33)54)65-30-9-5-28(6-10-30)53-44(58)48(15-16-48)42(50)56/h5-14,19,21-24H,15-18,20,25-27H2,1-4H3,(H2,50,56)(H2,51,57)(H,53,58).

What are the key properties of 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 880.95 g/mol, XLogP of 6.48, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[1-[3-[N-(1-carbamoylcyclopropanecarbonyl)-4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-1-bicyclo[1.1.1]pentanyl]-6,7-dimethoxy-2H-quinolin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172767577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).