propan-2-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

C29H34ClN3O6 — CID 146850068

IUPACpropan-2-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
SMILESCC(C)OC(=O)CC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C29H34ClN3O6/c1-16(2)38-26(35)11-17-7-9-33(10-8-17)19-5-3-18(4-6-19)27-20(30)12-21-22(32-27)13-25(31-21)39-24-15-37-28-23(34)14-36-29(24)28/h3-6,12,16-17,23-24,28-29,34H,7-11,13-15H2,1-2H3/t23-,24-,28-,29-/m1/s1
InChIKeySIKBZMOJHIRALB-ALMNYQQGSA-N
MW556.06 g/mol
LogP4.09
Rot. Bonds6

About propan-2-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

propan-2-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 146850068) has the molecular formula C29H34ClN3O6 and a molecular weight of 556.06 g/mol. Its IUPAC name is propan-2-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 Namepropan-2-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 CID146850068
Molecular FormulaC29H34ClN3O6
Molecular Weight556.06 g/mol
Exact Mass555.21
IUPAC Namepropan-2-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
SMILESCC(C)OC(=O)CC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C29H34ClN3O6/c1-16(2)38-26(35)11-17-7-9-33(10-8-17)19-5-3-18(4-6-19)27-20(30)12-21-22(32-27)13-25(31-21)39-24-15-37-28-23(34)14-36-29(24)28/h3-6,12,16-17,23-24,28-29,34H,7-11,13-15H2,1-2H3/t23-,24-,28-,29-/m1/s1
InChIKeySIKBZMOJHIRALB-ALMNYQQGSA-N
XLogP4.09
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-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 propan-2-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 propan-2-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 146850068) is propan-2-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 propan-2-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 propan-2-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 CC(C)OC(=O)CC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1.
What is the InChIKey of propan-2-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 SIKBZMOJHIRALB-ALMNYQQGSA-N. The full InChI is InChI=1S/C29H34ClN3O6/c1-16(2)38-26(35)11-17-7-9-33(10-8-17)19-5-3-18(4-6-19)27-20(30)12-21-22(32-27)13-25(31-21)39-24-15-37-28-23(34)14-36-29(24)28/h3-6,12,16-17,23-24,28-29,34H,7-11,13-15H2,1-2H3/t23-,24-,28-,29-/m1/s1.
What are the key properties of propan-2-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?
propan-2-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 556.06 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-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 146850068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).