(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H33ClN4O5S — CID 157201760

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(C)(=O)=NCC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C27H33ClN4O5S/c1-38(2,34)29-13-16-7-9-32(10-8-16)18-5-3-17(4-6-18)25-19(28)11-20-21(31-25)12-24(30-20)37-23-15-36-26-22(33)14-35-27(23)26/h3-6,11,16,22-23,26-27,33H,7-10,12-15H2,1-2H3/t22-,23-,26-,27-/m1/s1
InChIKeyAQWMYIFNQBLMSP-FKDDUOCFSA-N
MW561.10 g/mol
LogP3.48
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 157201760) has the molecular formula C27H33ClN4O5S and a molecular weight of 561.10 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID157201760
Molecular FormulaC27H33ClN4O5S
Molecular Weight561.10 g/mol
Exact Mass560.19
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(C)(=O)=NCC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C27H33ClN4O5S/c1-38(2,34)29-13-16-7-9-32(10-8-16)18-5-3-17(4-6-18)25-19(28)11-20-21(31-25)12-24(30-20)37-23-15-36-26-22(33)14-35-27(23)26/h3-6,11,16,22-23,26-27,33H,7-10,12-15H2,1-2H3/t22-,23-,26-,27-/m1/s1
InChIKeyAQWMYIFNQBLMSP-FKDDUOCFSA-N
XLogP3.48
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.10
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 157201760) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(C)(=O)=NCC1CCN(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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is AQWMYIFNQBLMSP-FKDDUOCFSA-N. The full InChI is InChI=1S/C27H33ClN4O5S/c1-38(2,34)29-13-16-7-9-32(10-8-16)18-5-3-17(4-6-18)25-19(28)11-20-21(31-25)12-24(30-20)37-23-15-36-26-22(33)14-35-27(23)26/h3-6,11,16,22-23,26-27,33H,7-10,12-15H2,1-2H3/t22-,23-,26-,27-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 561.10 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]piperidin-1-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 157201760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).