2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide

C39H47Cl2N5O6 — CID 157149007

About 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide

2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide (PubChem CID 157149007) has the molecular formula C39H47Cl2N5O6 and a molecular weight of 752.74 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide
• PubChem CID: 157149007
• Molecular Formula: C39H47Cl2N5O6
• Molecular Weight: 752.74 g/mol
• Exact Mass: 751.29
• IUPAC Name: 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC(C)C(=O)N(C)C)cc4Cl)c3C)c2C)c(Cl)cc1CNC(C)C(C)=O
• InChI: InChI=1S/C39H47Cl2N5O6/c1-22-27(20-51-37-33(40)16-29(35(44-37)49-8)18-42-24(3)26(5)47)12-10-14-31(22)32-15-11-13-28(23(32)2)21-52-38-34(41)17-30(36(45-38)50-9)19-43-25(4)39(48)46(6)7/h10-17,24-25,42-43H,18-21H2,1-9H3
• InChIKey: WWLRZTKCLFXVPS-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.74
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide?

The IUPAC name of 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide (CID 157149007) is 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide.

What is the SMILES notation for 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide?

The canonical SMILES for 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC(C)C(=O)N(C)C)cc4Cl)c3C)c2C)c(Cl)cc1CNC(C)C(C)=O.

What is the InChIKey of 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide?

The InChIKey is WWLRZTKCLFXVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47Cl2N5O6/c1-22-27(20-51-37-33(40)16-29(35(44-37)49-8)18-42-24(3)26(5)47)12-10-14-31(22)32-15-11-13-28(23(32)2)21-52-38-34(41)17-30(36(45-38)50-9)19-43-25(4)39(48)46(6)7/h10-17,24-25,42-43H,18-21H2,1-9H3.

What are the key properties of 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide?

2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide has a molecular weight of 752.74 g/mol, XLogP of 6.88, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(3-oxobutan-2-ylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 157149007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).