oxan-4-yl 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

C31H36ClN3O7 — CID 159093129

IUPACoxan-4-yl 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)OC1CCOCC1
InChIInChI=1S/C31H36ClN3O7/c32-22-14-23-24(15-27(33-23)42-26-17-40-30-25(36)16-39-31(26)30)34-29(22)19-1-3-20(4-2-19)35-9-5-18(6-10-35)13-28(37)41-21-7-11-38-12-8-21/h1-4,14,18,21,25-26,30-31,36H,5-13,15-17H2/t25-,26-,30-,31-/m1/s1
InChIKeyKCICTPZFHJCQNH-SKTIGWRFSA-N
MW598.10 g/mol
LogP3.86
Rot. Bonds6

About oxan-4-yl 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

oxan-4-yl 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 159093129) has the molecular formula C31H36ClN3O7 and a molecular weight of 598.10 g/mol. Its IUPAC name is oxan-4-yl 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 Nameoxan-4-yl 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 CID159093129
Molecular FormulaC31H36ClN3O7
Molecular Weight598.10 g/mol
Exact Mass597.22
IUPAC Nameoxan-4-yl 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)OC1CCOCC1
InChIInChI=1S/C31H36ClN3O7/c32-22-14-23-24(15-27(33-23)42-26-17-40-30-25(36)16-39-31(26)30)34-29(22)19-1-3-20(4-2-19)35-9-5-18(6-10-35)13-28(37)41-21-7-11-38-12-8-21/h1-4,14,18,21,25-26,30-31,36H,5-13,15-17H2/t25-,26-,30-,31-/m1/s1
InChIKeyKCICTPZFHJCQNH-SKTIGWRFSA-N
XLogP3.86
TPSA111.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.10
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze oxan-4-yl 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 oxan-4-yl 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 oxan-4-yl 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 159093129) is oxan-4-yl 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 oxan-4-yl 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 oxan-4-yl 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)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 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 KCICTPZFHJCQNH-SKTIGWRFSA-N. The full InChI is InChI=1S/C31H36ClN3O7/c32-22-14-23-24(15-27(33-23)42-26-17-40-30-25(36)16-39-31(26)30)34-29(22)19-1-3-20(4-2-19)35-9-5-18(6-10-35)13-28(37)41-21-7-11-38-12-8-21/h1-4,14,18,21,25-26,30-31,36H,5-13,15-17H2/t25-,26-,30-,31-/m1/s1.
What are the key properties of oxan-4-yl 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?
oxan-4-yl 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 598.10 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 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 159093129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).