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

C28H29ClN4O5 — CID 137238808

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

1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 137238808) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 137238808
• Molecular Formula: C28H29ClN4O5
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.18
• IUPAC Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: C/N=C/c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(Cl)c(-c3ccc(C4=CCN(C(C)=O)CC4)cc3)nc12
• InChI: InChI=1S/C28H29ClN4O5/c1-15(34)33-9-7-17(8-10-33)16-3-5-18(6-4-16)24-20(29)11-21-25(32-24)19(12-30-2)28(31-21)38-23-14-37-26-22(35)13-36-27(23)26/h3-7,11-12,22-23,26-27,31,35H,8-10,13-14H2,1-2H3/b30-12+/t22-,23-,26-,27-/m1/s1
• InChIKey: MYWWPTCKCLVBEG-OBPGSIOJSA-N
• XLogP: 3.47
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 137238808) is 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is C/N=C/c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(Cl)c(-c3ccc(C4=CCN(C(C)=O)CC4)cc3)nc12.

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

The InChIKey is MYWWPTCKCLVBEG-OBPGSIOJSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-15(34)33-9-7-17(8-10-33)16-3-5-18(6-4-16)24-20(29)11-21-25(32-24)19(12-30-2)28(31-21)38-23-14-37-26-22(35)13-36-27(23)26/h3-7,11-12,22-23,26-27,31,35H,8-10,13-14H2,1-2H3/b30-12+/t22-,23-,26-,27-/m1/s1.

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

1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 537.02 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(methyliminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 137238808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).