ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate

C27H30N4O6 — CID 144691092

About ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate

ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate (PubChem CID 144691092) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate
• PubChem CID: 144691092
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate
• SMILES: CC.COC(=O)Cc1cnn(-c2ccc(-c3ccc4[nH]c(O[C@@H]5COC6[C@H](O)CO[C@@H]65)cc4n3)cc2)c1
• InChI: InChI=1S/C25H24N4O6.C2H6/c1-32-23(31)8-14-10-26-29(11-14)16-4-2-15(3-5-16)17-6-7-18-19(27-17)9-22(28-18)35-21-13-34-24-20(30)12-33-25(21)24;1-2/h2-7,9-11,20-21,24-25,28,30H,8,12-13H2,1H3;1-2H3/t20-,21-,24?,25-;/m1./s1
• InChIKey: NSISYUSRIWTCJE-OOKKPWJCSA-N
• XLogP: 3.06
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate (CID 144691092) is ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate.

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

The canonical SMILES for ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate is CC.COC(=O)Cc1cnn(-c2ccc(-c3ccc4[nH]c(O[C@@H]5COC6[C@H](O)CO[C@@H]65)cc4n3)cc2)c1.

What is the InChIKey of ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate?

The InChIKey is NSISYUSRIWTCJE-OOKKPWJCSA-N. The full InChI is InChI=1S/C25H24N4O6.C2H6/c1-32-23(31)8-14-10-26-29(11-14)16-4-2-15(3-5-16)17-6-7-18-19(27-17)9-22(28-18)35-21-13-34-24-20(30)12-33-25(21)24;1-2/h2-7,9-11,20-21,24-25,28,30H,8,12-13H2,1H3;1-2H3/t20-,21-,24?,25-;/m1./s1.

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

ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate has a molecular weight of 506.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 144691092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).