3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide

C32H32N4O6 — CID 163064731

About 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide

3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide (PubChem CID 163064731) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide
• PubChem CID: 163064731
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide
• SMILES: NC(=O)CC(c1cccc(OCc2ccccn2)c1)c1oc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C32H32N4O6/c33-29(38)14-26(21-5-3-7-24(12-21)41-19-23-6-1-2-10-34-23)32-31(40)28(37)13-25(42-32)18-35-15-20-11-22(17-35)27-8-4-9-30(39)36(27)16-20/h1-10,12-13,20,22,26,40H,11,14-19H2,(H2,33,38)
• InChIKey: KLDQPLAVLABVGM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide?

The IUPAC name of 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide (CID 163064731) is 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide.

What is the SMILES notation for 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide?

The canonical SMILES for 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide is NC(=O)CC(c1cccc(OCc2ccccn2)c1)c1oc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide?

The InChIKey is KLDQPLAVLABVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6/c33-29(38)14-26(21-5-3-7-24(12-21)41-19-23-6-1-2-10-34-23)32-31(40)28(37)13-25(42-32)18-35-15-20-11-22(17-35)27-8-4-9-30(39)36(27)16-20/h1-10,12-13,20,22,26,40H,11,14-19H2,(H2,33,38).

What are the key properties of 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide?

3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide has a molecular weight of 568.63 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanamide is sourced from PubChem (CID 163064731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).