N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide

C36H39ClN6O5 — CID 123439918

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide (PubChem CID 123439918) has the molecular formula C36H39ClN6O5 and a molecular weight of 671.20 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide
• PubChem CID: 123439918
• Molecular Formula: C36H39ClN6O5
• Molecular Weight: 671.20 g/mol
• Exact Mass: 670.27
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=CCNCCCCCCO)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1
• InChI: InChI=1S/C36H39ClN6O5/c37-30-18-26(10-11-33(30)47-23-27-8-3-5-15-40-27)42-36-25(21-38)22-41-31-20-34(48-28-12-17-46-24-28)32(19-29(31)36)43-35(45)9-7-14-39-13-4-1-2-6-16-44/h3,5,7-11,15,18-20,22,28,39,44H,1-2,4,6,12-14,16-17,23-24H2,(H,41,42)(H,43,45)
• InChIKey: GBEOFNBADUQDFR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 150.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.20
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide (CID 123439918) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide is N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=CCNCCCCCCO)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide?

The InChIKey is GBEOFNBADUQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN6O5/c37-30-18-26(10-11-33(30)47-23-27-8-3-5-15-40-27)42-36-25(21-38)22-41-31-20-34(48-28-12-17-46-24-28)32(19-29(31)36)43-35(45)9-7-14-39-13-4-1-2-6-16-44/h3,5,7-11,15,18-20,22,28,39,44H,1-2,4,6,12-14,16-17,23-24H2,(H,41,42)(H,43,45).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide has a molecular weight of 671.20 g/mol, XLogP of 6.28, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide is sourced from PubChem (CID 123439918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).