N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide

C31H35N3O6 — CID 139462542

About N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide

N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide (PubChem CID 139462542) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
• PubChem CID: 139462542
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
• SMILES: COc1cc(OCCN(C)C)cc2c(=O)c3ccc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)cc3oc12
• InChI: InChI=1S/C31H35N3O6/c1-34(2)14-15-38-24-16-26-30(36)25-12-11-22(17-27(25)40-31(26)28(18-24)37-3)39-23-10-8-20(32-19-23)9-13-29(35)33-21-6-4-5-7-21/h8,10-12,16-19,21H,4-7,9,13-15H2,1-3H3,(H,33,35)
• InChIKey: ZXZUGAJHYNMGOE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?

The IUPAC name of N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide (CID 139462542) is N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide.

What is the SMILES notation for N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?

The canonical SMILES for N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide is COc1cc(OCCN(C)C)cc2c(=O)c3ccc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)cc3oc12.

What is the InChIKey of N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?

The InChIKey is ZXZUGAJHYNMGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-34(2)14-15-38-24-16-26-30(36)25-12-11-22(17-27(25)40-31(26)28(18-24)37-3)39-23-10-8-20(32-19-23)9-13-29(35)33-21-6-4-5-7-21/h8,10-12,16-19,21H,4-7,9,13-15H2,1-3H3,(H,33,35).

What are the key properties of N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?

N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide has a molecular weight of 545.64 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[5-[7-[2-(dimethylamino)ethoxy]-5-methoxy-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide is sourced from PubChem (CID 139462542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).