1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol

C35H43N3O4 — CID 23022649

About 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol

1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol (PubChem CID 23022649) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol
• PubChem CID: 23022649
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol
• SMILES: COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1CCCCCC1
• InChI: InChI=1S/C35H43N3O4/c1-35(2,3)25-9-11-26(12-10-25)37-27-13-15-29(16-14-27)42-32-17-18-36-31-22-34(33(40-4)21-30(31)32)41-24-28(39)23-38-19-7-5-6-8-20-38/h9-18,21-22,28,37,39H,5-8,19-20,23-24H2,1-4H3
• InChIKey: ORNVAVNHNIBNDF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 76.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol?

The IUPAC name of 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol (CID 23022649) is 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol.

What is the SMILES notation for 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol?

The canonical SMILES for 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol is COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1CCCCCC1.

What is the InChIKey of 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol?

The InChIKey is ORNVAVNHNIBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-35(2,3)25-9-11-26(12-10-25)37-27-13-15-29(16-14-27)42-32-17-18-36-31-22-34(33(40-4)21-30(31)32)41-24-28(39)23-38-19-7-5-6-8-20-38/h9-18,21-22,28,37,39H,5-8,19-20,23-24H2,1-4H3.

What are the key properties of 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol?

1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol has a molecular weight of 569.75 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol is sourced from PubChem (CID 23022649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).