[(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate

C36H51N3O5 — CID 163142463

About [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate

[(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate (PubChem CID 163142463) has the molecular formula C36H51N3O5 and a molecular weight of 605.82 g/mol. Its IUPAC name is [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate.

Molecular Properties

• Compound Name: [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
• PubChem CID: 163142463
• Molecular Formula: C36H51N3O5
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.38
• IUPAC Name: [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
• SMILES: CC[C@H](CC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)Cc1c[nH]cc1CC1(C2=CCNC(N)=C2)CCCCC1
• InChI: InChI=1S/C36H51N3O5/c1-4-26(9-12-32(44-25(2)40)21-31(41)11-8-27-10-13-33(42)34(19-27)43-3)18-28-23-38-24-29(28)22-36(15-6-5-7-16-36)30-14-17-39-35(37)20-30/h10,13-14,19-20,23-24,26,32,38-39,42H,4-9,11-12,15-18,21-22,37H2,1-3H3/t26-,32-/m1/s1
• InChIKey: KHLRECIWGIMTRP-HVIPQOSHSA-N
• XLogP: 6.42
• TPSA: 126.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?

The IUPAC name of [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate (CID 163142463) is [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate.

What is the SMILES notation for [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?

The canonical SMILES for [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate is CC[C@H](CC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)Cc1c[nH]cc1CC1(C2=CCNC(N)=C2)CCCCC1.

What is the InChIKey of [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?

The InChIKey is KHLRECIWGIMTRP-HVIPQOSHSA-N. The full InChI is InChI=1S/C36H51N3O5/c1-4-26(9-12-32(44-25(2)40)21-31(41)11-8-27-10-13-33(42)34(19-27)43-3)18-28-23-38-24-29(28)22-36(15-6-5-7-16-36)30-14-17-39-35(37)20-30/h10,13-14,19-20,23-24,26,32,38-39,42H,4-9,11-12,15-18,21-22,37H2,1-3H3/t26-,32-/m1/s1.

What are the key properties of [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?

[(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate has a molecular weight of 605.82 g/mol, XLogP of 6.42, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate is sourced from PubChem (CID 163142463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).