3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

C34H38N2O7 — CID 163063926

About 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 163063926) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 163063926
• Molecular Formula: C34H38N2O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
• SMILES: COc1ccc(C(CC(=O)NCc2ccncc2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C34H38N2O7/c1-22-7-6-10-26(37)9-5-3-4-8-25-19-29(38)32(33(40)31(25)34(41)43-22)28(24-11-13-27(42-2)14-12-24)20-30(39)36-21-23-15-17-35-18-16-23/h4,8,11-19,22,28,38,40H,3,5-7,9-10,20-21H2,1-2H3,(H,36,39)
• InChIKey: CRLYLYKSNFLADZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (CID 163063926) is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is COc1ccc(C(CC(=O)NCc2ccncc2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1.

What is the InChIKey of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is CRLYLYKSNFLADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-22-7-6-10-26(37)9-5-3-4-8-25-19-29(38)32(33(40)31(25)34(41)43-22)28(24-11-13-27(42-2)14-12-24)20-30(39)36-21-23-15-17-35-18-16-23/h4,8,11-19,22,28,38,40H,3,5-7,9-10,20-21H2,1-2H3,(H,36,39).

What are the key properties of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 586.69 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 163063926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).