5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one

C30H40N4O7 — CID 158206597

About 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one

5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one (PubChem CID 158206597) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one.

Molecular Properties

• Compound Name: 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one
• PubChem CID: 158206597
• Molecular Formula: C30H40N4O7
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.29
• IUPAC Name: 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one
• SMILES: COc1nc(OCc2ccc(COc3ccc(CNCCCC(C)=O)c(OC)n3)o2)ccc1CNCCCC(C)=O
• InChI: InChI=1S/C30H40N4O7/c1-21(35)7-5-15-31-17-23-9-13-27(33-29(23)37-3)39-19-25-11-12-26(41-25)20-40-28-14-10-24(30(34-28)38-4)18-32-16-6-8-22(2)36/h9-14,31-32H,5-8,15-20H2,1-4H3
• InChIKey: WKOQJHRIDREYQT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 134.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one?

The IUPAC name of 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one (CID 158206597) is 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one.

What is the SMILES notation for 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one?

The canonical SMILES for 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one is COc1nc(OCc2ccc(COc3ccc(CNCCCC(C)=O)c(OC)n3)o2)ccc1CNCCCC(C)=O.

What is the InChIKey of 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one?

The InChIKey is WKOQJHRIDREYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-21(35)7-5-15-31-17-23-9-13-27(33-29(23)37-3)39-19-25-11-12-26(41-25)20-40-28-14-10-24(30(34-28)38-4)18-32-16-6-8-22(2)36/h9-14,31-32H,5-8,15-20H2,1-4H3.

What are the key properties of 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one?

5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one has a molecular weight of 568.67 g/mol, XLogP of 4.16, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-methoxy-6-[[5-[[6-methoxy-5-[(4-oxopentylamino)methyl]-2-pyridinyl]oxymethyl]furan-2-yl]methoxy]-3-pyridinyl]methylamino]pentan-2-one is sourced from PubChem (CID 158206597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).