methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

C29H29N3O7 — CID 146332238

About methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 146332238) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 146332238
• Molecular Formula: C29H29N3O7
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.20
• IUPAC Name: methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: COC(=O)C12CC(NC(=O)C3(C(=O)Nc4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4)CC3)(C1)C2
• InChI: InChI=1S/C29H29N3O7/c1-36-22-12-19-20(13-23(22)37-2)30-11-8-21(19)39-18-6-4-17(5-7-18)31-24(33)29(9-10-29)25(34)32-28-14-27(15-28,16-28)26(35)38-3/h4-8,11-13H,9-10,14-16H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: UQFNLPRJUVIBAD-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (CID 146332238) is methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(NC(=O)C3(C(=O)Nc4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4)CC3)(C1)C2.

What is the InChIKey of methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is UQFNLPRJUVIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-36-22-12-19-20(13-23(22)37-2)30-11-8-21(19)39-18-6-4-17(5-7-18)31-24(33)29(9-10-29)25(34)32-28-14-27(15-28,16-28)26(35)38-3/h4-8,11-13H,9-10,14-16H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?

methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 146332238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).