2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one

C31H36N2O11 — CID 163064889

About 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one

2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one (PubChem CID 163064889) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
• PubChem CID: 163064889
• Molecular Formula: C31H36N2O11
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
• SMILES: CNCc1cccc2c1CN(CC(=O)c1c(C)cc3cc(OC)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@]4(O)CO)c3c1O)C2=O
• InChI: InChI=1S/C31H36N2O11/c1-15-7-17-8-18(42-3)9-22(43-30-31(41,14-35)28(39)26(37)23(13-34)44-30)25(17)27(38)24(15)21(36)12-33-11-20-16(10-32-2)5-4-6-19(20)29(33)40/h4-9,23,26,28,30,32,34-35,37-39,41H,10-14H2,1-3H3/t23-,26-,28+,30+,31-/m1/s1
• InChIKey: QVZWOKWIQHWZDS-JNENGJKZSA-N
• XLogP: -0.04
• TPSA: 198.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one (CID 163064889) is 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one is CNCc1cccc2c1CN(CC(=O)c1c(C)cc3cc(OC)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@]4(O)CO)c3c1O)C2=O.

What is the InChIKey of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?

The InChIKey is QVZWOKWIQHWZDS-JNENGJKZSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-15-7-17-8-18(42-3)9-22(43-30-31(41,14-35)28(39)26(37)23(13-34)44-30)25(17)27(38)24(15)21(36)12-33-11-20-16(10-32-2)5-4-6-19(20)29(33)40/h4-9,23,26,28,30,32,34-35,37-39,41H,10-14H2,1-3H3/t23-,26-,28+,30+,31-/m1/s1.

What are the key properties of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one?

2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one has a molecular weight of 612.63 g/mol, XLogP of -0.04, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one is sourced from PubChem (CID 163064889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).