1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide

C29H30N4O6 — CID 162469408

About 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 162469408) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 162469408
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)C45CC(NC(C)=O)(C4)C5)cc3)c2cc1OC
• InChI: InChI=1S/C29H30N4O6/c1-17(34)32-27-14-28(15-27,16-27)33(26(36)29(9-10-29)25(30)35)18-4-6-19(7-5-18)39-22-8-11-31-21-13-24(38-3)23(37-2)12-20(21)22/h4-8,11-13H,9-10,14-16H2,1-3H3,(H2,30,35)(H,32,34)
• InChIKey: GRKWJXUGTFNYAV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 133.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 162469408) is 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)C45CC(NC(C)=O)(C4)C5)cc3)c2cc1OC.

What is the InChIKey of 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is GRKWJXUGTFNYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-17(34)32-27-14-28(15-27,16-27)33(26(36)29(9-10-29)25(30)35)18-4-6-19(7-5-18)39-22-8-11-31-21-13-24(38-3)23(37-2)12-20(21)22/h4-8,11-13H,9-10,14-16H2,1-3H3,(H2,30,35)(H,32,34).

What are the key properties of 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162469408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).