[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C36H44N2O8 — CID 6692005

About [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6692005) has the molecular formula C36H44N2O8 and a molecular weight of 632.75 g/mol. Its IUPAC name is [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6692005
• Molecular Formula: C36H44N2O8
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.31
• IUPAC Name: [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3ccc(CNC(=O)[C@H](C)OC(C)=O)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2
• InChI: InChI=1S/C36H44N2O8/c1-22-33(20-38-15-14-29-16-31(42-4)32(43-5)17-30(29)19-38)45-36(46-34(22)27-10-8-26(21-39)9-11-27)28-12-6-25(7-13-28)18-37-35(41)23(2)44-24(3)40/h6-13,16-17,22-23,33-34,36,39H,14-15,18-21H2,1-5H3,(H,37,41)/t22-,23+,33+,34+,36+/m1/s1
• InChIKey: XRWVVLBTDQENDG-MPDLADBJSA-N
• XLogP: 4.61
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6692005) is [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3ccc(CNC(=O)[C@H](C)OC(C)=O)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2.

What is the InChIKey of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is XRWVVLBTDQENDG-MPDLADBJSA-N. The full InChI is InChI=1S/C36H44N2O8/c1-22-33(20-38-15-14-29-16-31(42-4)32(43-5)17-30(29)19-38)45-36(46-34(22)27-10-8-26(21-39)9-11-27)28-12-6-25(7-13-28)18-37-35(41)23(2)44-24(3)40/h6-13,16-17,22-23,33-34,36,39H,14-15,18-21H2,1-5H3,(H,37,41)/t22-,23+,33+,34+,36+/m1/s1.

What are the key properties of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 632.75 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6692005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).