4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C37H31Cl2N7O4 — CID 162675625

About 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 162675625) has the molecular formula C37H31Cl2N7O4 and a molecular weight of 708.61 g/mol. Its IUPAC name is 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 162675625
• Molecular Formula: C37H31Cl2N7O4
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.18
• IUPAC Name: 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCc2cn(-c3ccc(Cl)c(COc4cccc5c(OCc6ccccn6)cc(C)nc45)c3Cl)nn2)cc1
• InChI: InChI=1S/C37H31Cl2N7O4/c1-23-18-33(49-21-26-6-3-4-17-41-26)28-7-5-8-32(36(28)43-23)50-22-29-30(38)14-15-31(35(29)39)46-20-27(44-45-46)19-42-34(47)16-11-24-9-12-25(13-10-24)37(48)40-2/h3-18,20H,19,21-22H2,1-2H3,(H,40,48)(H,42,47)/b16-11+
• InChIKey: HYAVSKYIKAPELE-LFIBNONCSA-N
• XLogP: 6.67
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 162675625) is 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2cn(-c3ccc(Cl)c(COc4cccc5c(OCc6ccccn6)cc(C)nc45)c3Cl)nn2)cc1.

What is the InChIKey of 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is HYAVSKYIKAPELE-LFIBNONCSA-N. The full InChI is InChI=1S/C37H31Cl2N7O4/c1-23-18-33(49-21-26-6-3-4-17-41-26)28-7-5-8-32(36(28)43-23)50-22-29-30(38)14-15-31(35(29)39)46-20-27(44-45-46)19-42-34(47)16-11-24-9-12-25(13-10-24)37(48)40-2/h3-18,20H,19,21-22H2,1-2H3,(H,40,48)(H,42,47)/b16-11+.

What are the key properties of 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 708.61 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[1-[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]triazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 162675625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).