[(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

C41H40N4O8 — CID 163070160

About [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163070160) has the molecular formula C41H40N4O8 and a molecular weight of 716.79 g/mol. Its IUPAC name is [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 163070160
• Molecular Formula: C41H40N4O8
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.28
• IUPAC Name: [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@@H]3c4ccnc(N)c4C=C[C@H]3c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
• InChI: InChI=1S/C41H40N4O8/c1-4-21(2)40(50)52-31-18-29-36(49)34-30(48)17-25(20-46)51-38(34)35(37(29)53-41(31,3)14-12-22-8-11-32(42)45-19-22)33-26(23-6-5-7-24(47)16-23)9-10-28-27(33)13-15-44-39(28)43/h4-11,13,15-17,19,26,31,33,46-47,49H,12,14,18,20H2,1-3H3,(H2,42,45)(H2,43,44)/b21-4-/t26-,31+,33-,41-/m0/s1
• InChIKey: OGWMOHJDYHGREK-NZMNOKPISA-N
• XLogP: 5.80
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (CID 163070160) is [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@@H]3c4ccnc(N)c4C=C[C@H]3c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1.

What is the InChIKey of [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is OGWMOHJDYHGREK-NZMNOKPISA-N. The full InChI is InChI=1S/C41H40N4O8/c1-4-21(2)40(50)52-31-18-29-36(49)34-30(48)17-25(20-46)51-38(34)35(37(29)53-41(31,3)14-12-22-8-11-32(42)45-19-22)33-26(23-6-5-7-24(47)16-23)9-10-28-27(33)13-15-44-39(28)43/h4-11,13,15-17,19,26,31,33,46-47,49H,12,14,18,20H2,1-3H3,(H2,42,45)(H2,43,44)/b21-4-/t26-,31+,33-,41-/m0/s1.

What are the key properties of [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

[(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 716.79 g/mol, XLogP of 5.80, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163070160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).