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

C31H36ClN3O6 — CID 158662249

IUPACcyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
SMILESO=C(CC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)OC1CCCC1
InChIInChI=1S/C31H36ClN3O6/c32-22-14-23-24(15-27(33-23)41-26-17-39-30-25(36)16-38-31(26)30)34-29(22)19-5-7-20(8-6-19)35-11-9-18(10-12-35)13-28(37)40-21-3-1-2-4-21/h5-8,14,18,21,25-26,30-31,36H,1-4,9-13,15-17H2/t25-,26-,30-,31-/m1/s1
InChIKeyICXAYUXTWMRMGY-SKTIGWRFSA-N
MW582.10 g/mol
LogP4.62
Rot. Bonds6

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

cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate (PubChem CID 158662249) has the molecular formula C31H36ClN3O6 and a molecular weight of 582.10 g/mol. Its IUPAC name is cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
PubChem CID158662249
Molecular FormulaC31H36ClN3O6
Molecular Weight582.10 g/mol
Exact Mass581.23
IUPAC Namecyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
SMILESO=C(CC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)OC1CCCC1
InChIInChI=1S/C31H36ClN3O6/c32-22-14-23-24(15-27(33-23)41-26-17-39-30-25(36)16-38-31(26)30)34-29(22)19-5-7-20(8-6-19)35-11-9-18(10-12-35)13-28(37)40-21-3-1-2-4-21/h5-8,14,18,21,25-26,30-31,36H,1-4,9-13,15-17H2/t25-,26-,30-,31-/m1/s1
InChIKeyICXAYUXTWMRMGY-SKTIGWRFSA-N
XLogP4.62
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.10
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?
The IUPAC name of cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate (CID 158662249) is cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?
The canonical SMILES for cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate is O=C(CC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?
The InChIKey is ICXAYUXTWMRMGY-SKTIGWRFSA-N. The full InChI is InChI=1S/C31H36ClN3O6/c32-22-14-23-24(15-27(33-23)41-26-17-39-30-25(36)16-38-31(26)30)34-29(22)19-5-7-20(8-6-19)35-11-9-18(10-12-35)13-28(37)40-21-3-1-2-4-21/h5-8,14,18,21,25-26,30-31,36H,1-4,9-13,15-17H2/t25-,26-,30-,31-/m1/s1.
What are the key properties of cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?
cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate has a molecular weight of 582.10 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 158662249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).