[4-[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]cyclohexyl] N-ethylcarbamate

C28H32ClN3O6 — CID 153201616

IUPAC[4-[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]cyclohexyl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C28H32ClN3O6/c1-2-30-28(34)37-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(29)11-20-21(32-25)12-24(31-20)38-23-14-36-26-22(33)13-35-27(23)26/h3-6,11,16,18,22-23,26-27,33H,2,7-10,12-14H2,1H3,(H,30,34)/t16?,18?,22-,23-,26-,27-/m1/s1
InChIKeyWKAJVKYSCUSFCJ-IPBDBYFLSA-N
MW542.03 g/mol
LogP4.30
Rot. Bonds5

About [4-[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]cyclohexyl] N-ethylcarbamate

[4-[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]cyclohexyl] N-ethylcarbamate (PubChem CID 153201616) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is [4-[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]cyclohexyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-[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]cyclohexyl] N-ethylcarbamate
PubChem CID153201616
Molecular FormulaC28H32ClN3O6
Molecular Weight542.03 g/mol
Exact Mass541.20
IUPAC Name[4-[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]cyclohexyl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C28H32ClN3O6/c1-2-30-28(34)37-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(29)11-20-21(32-25)12-24(31-20)38-23-14-36-26-22(33)13-35-27(23)26/h3-6,11,16,18,22-23,26-27,33H,2,7-10,12-14H2,1H3,(H,30,34)/t16?,18?,22-,23-,26-,27-/m1/s1
InChIKeyWKAJVKYSCUSFCJ-IPBDBYFLSA-N
XLogP4.30
TPSA111.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[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]cyclohexyl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[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]cyclohexyl] N-ethylcarbamate?
The IUPAC name of [4-[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]cyclohexyl] N-ethylcarbamate (CID 153201616) is [4-[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]cyclohexyl] N-ethylcarbamate.
What is the SMILES notation for [4-[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]cyclohexyl] N-ethylcarbamate?
The canonical SMILES for [4-[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]cyclohexyl] N-ethylcarbamate is CCNC(=O)OC1CCC(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 [4-[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]cyclohexyl] N-ethylcarbamate?
The InChIKey is WKAJVKYSCUSFCJ-IPBDBYFLSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-2-30-28(34)37-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(29)11-20-21(32-25)12-24(31-20)38-23-14-36-26-22(33)13-35-27(23)26/h3-6,11,16,18,22-23,26-27,33H,2,7-10,12-14H2,1H3,(H,30,34)/t16?,18?,22-,23-,26-,27-/m1/s1.
What are the key properties of [4-[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]cyclohexyl] N-ethylcarbamate?
[4-[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]cyclohexyl] N-ethylcarbamate has a molecular weight of 542.03 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[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]cyclohexyl] N-ethylcarbamate is sourced from PubChem (CID 153201616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).