methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate

C29H26N2O7 — CID 125429078

About methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate (PubChem CID 125429078) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate
• PubChem CID: 125429078
• Molecular Formula: C29H26N2O7
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate
• SMILES: COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O
• InChI: InChI=1S/C29H26N2O7/c1-14-26(34)24-18(12-31-14)13-38-29(24)21-10-19(15(2)32)27(35)25(28(21)36)20(11-23(33)37-3)16-6-7-22-17(9-16)5-4-8-30-22/h4-10,12,20,29,34-36H,11,13H2,1-3H3/t20-,29+/m1/s1
• InChIKey: KIUHUSHUQOCQDQ-OLILMLBXSA-N
• XLogP: 4.57
• TPSA: 139.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate?

The IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate (CID 125429078) is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate.

What is the SMILES notation for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate?

The canonical SMILES for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate is COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O.

What is the InChIKey of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate?

The InChIKey is KIUHUSHUQOCQDQ-OLILMLBXSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-14-26(34)24-18(12-31-14)13-38-29(24)21-10-19(15(2)32)27(35)25(28(21)36)20(11-23(33)37-3)16-6-7-22-17(9-16)5-4-8-30-22/h4-10,12,20,29,34-36H,11,13H2,1-3H3/t20-,29+/m1/s1.

What are the key properties of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate?

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate has a molecular weight of 514.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-quinolin-6-ylpropanoate is sourced from PubChem (CID 125429078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).