N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C40H56N6O3 — CID 155109778

About N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 155109778) has the molecular formula C40H56N6O3 and a molecular weight of 668.93 g/mol. Its IUPAC name is N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 155109778
• Molecular Formula: C40H56N6O3
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.44
• IUPAC Name: N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CC5(CCCCCCCCC5)CCN4)c(C)c3)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C40H56N6O3/c1-5-48-37-24-34-33(23-35(37)45-38(47)14-13-21-46(3)4)39(30(26-41)27-43-34)44-31-15-16-36(29(2)22-31)49-28-32-25-40(19-20-42-32)17-11-9-7-6-8-10-12-18-40/h15-16,22-24,27,32,42H,5-14,17-21,25,28H2,1-4H3,(H,43,44)(H,45,47)
• InChIKey: CHVHPRLEHIYQCR-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 111.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 155109778) is N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CC5(CCCCCCCCC5)CCN4)c(C)c3)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is CHVHPRLEHIYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O3/c1-5-48-37-24-34-33(23-35(37)45-38(47)14-13-21-46(3)4)39(30(26-41)27-43-34)44-31-15-16-36(29(2)22-31)49-28-32-25-40(19-20-42-32)17-11-9-7-6-8-10-12-18-40/h15-16,22-24,27,32,42H,5-14,17-21,25,28H2,1-4H3,(H,43,44)(H,45,47).

What are the key properties of N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 668.93 g/mol, XLogP of 8.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 155109778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).