3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide

C37H45N5O6 — CID 162033449

About 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide

3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide (PubChem CID 162033449) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide.

Molecular Properties

• Compound Name: 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide
• PubChem CID: 162033449
• Molecular Formula: C37H45N5O6
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.34
• IUPAC Name: 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCC(N)=O)c(OC)n4)c3C)c2C)ccc1CNCCC(C)=O
• InChI: InChI=1S/C37H45N5O6/c1-24(43)16-18-39-20-27-12-14-34(41-36(27)45-4)47-22-29-8-6-10-31(25(29)2)32-11-7-9-30(26(32)3)23-48-35-15-13-28(37(42-35)46-5)21-40-19-17-33(38)44/h6-15,39-40H,16-23H2,1-5H3,(H2,38,44)
• InChIKey: CBLDCFOPHDDSLI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 146.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide?

The IUPAC name of 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide (CID 162033449) is 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide.

What is the SMILES notation for 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide?

The canonical SMILES for 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCC(N)=O)c(OC)n4)c3C)c2C)ccc1CNCCC(C)=O.

What is the InChIKey of 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide?

The InChIKey is CBLDCFOPHDDSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-24(43)16-18-39-20-27-12-14-34(41-36(27)45-4)47-22-29-8-6-10-31(25(29)2)32-11-7-9-30(26(32)3)23-48-35-15-13-28(37(42-35)46-5)21-40-19-17-33(38)44/h6-15,39-40H,16-23H2,1-5H3,(H2,38,44).

What are the key properties of 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide?

3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide has a molecular weight of 655.80 g/mol, XLogP of 4.97, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide is sourced from PubChem (CID 162033449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).