N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide

C33H32Cl2N6O3 — CID 177021208

About N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide

N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide (PubChem CID 177021208) has the molecular formula C33H32Cl2N6O3 and a molecular weight of 631.56 g/mol. Its IUPAC name is N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
• PubChem CID: 177021208
• Molecular Formula: C33H32Cl2N6O3
• Molecular Weight: 631.56 g/mol
• Exact Mass: 630.19
• IUPAC Name: N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
• SMILES: CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCC1CC2(CCNCC2)C1
• InChI: InChI=1S/C33H32Cl2N6O3/c1-20(42)39-29-12-25-28(13-30(29)44-18-21-14-33(15-21)7-9-37-10-8-33)38-17-22(16-36)32(25)41-27-6-5-24(11-26(27)34)43-19-23-3-2-4-31(35)40-23/h2-6,11-13,17,21,37H,7-10,14-15,18-19H2,1H3,(H,38,41)(H,39,42)
• InChIKey: HKYIFMWDUJRQHJ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

The IUPAC name of N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide (CID 177021208) is N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide.

What is the SMILES notation for N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

The canonical SMILES for N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide is CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCC1CC2(CCNCC2)C1.

What is the InChIKey of N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

The InChIKey is HKYIFMWDUJRQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N6O3/c1-20(42)39-29-12-25-28(13-30(29)44-18-21-14-33(15-21)7-9-37-10-8-33)38-17-22(16-36)32(25)41-27-6-5-24(11-26(27)34)43-19-23-3-2-4-31(35)40-23/h2-6,11-13,17,21,37H,7-10,14-15,18-19H2,1H3,(H,38,41)(H,39,42).

What are the key properties of N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide has a molecular weight of 631.56 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide is sourced from PubChem (CID 177021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).