1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C26H26ClN3O6 — CID 118629624

About 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 118629624) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• PubChem CID: 118629624
• Molecular Formula: C26H26ClN3O6
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.15
• IUPAC Name: 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CC=C(c2ccc(-c3nc4cc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C26H26ClN3O6/c27-17-9-18-19(10-22(28-18)36-21-13-35-25-20(32)12-34-26(21)25)29-24(17)16-3-1-14(2-4-16)15-5-7-30(8-6-15)23(33)11-31/h1-5,9-10,20-21,25-26,28,31-32H,6-8,11-13H2/t20-,21-,25?,26-/m1/s1
• InChIKey: DTZXRSSNHZKBPA-LXGUBXQWSA-N
• XLogP: 2.40
• TPSA: 117.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 118629624) is 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC=C(c2ccc(-c3nc4cc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)CC1.

What is the InChIKey of 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The InChIKey is DTZXRSSNHZKBPA-LXGUBXQWSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c27-17-9-18-19(10-22(28-18)36-21-13-35-25-20(32)12-34-26(21)25)29-24(17)16-3-1-14(2-4-16)15-5-7-30(8-6-15)23(33)11-31/h1-5,9-10,20-21,25-26,28,31-32H,6-8,11-13H2/t20-,21-,25?,26-/m1/s1.

What are the key properties of 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 511.96 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118629624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).