[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-propan-2-ylcarbamate

C29H34ClN3O6 — CID 158191139

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-propan-2-ylcarbamate
SMILESCC(C)NC(=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/C29H34ClN3O6/c1-15(2)31-29(35)38-19-9-7-17(8-10-19)16-3-5-18(6-4-16)26-20(30)11-21-22(33-26)12-25(32-21)39-24-14-37-27-23(34)13-36-28(24)27/h3-6,11,15,17,19,23-24,27-28,34H,7-10,12-14H2,1-2H3,(H,31,35)/t17?,19?,23-,24-,27-,28-/m1/s1
InChIKeyFZTNWUGXYMUVHL-UIWATBKXSA-N
MW556.06 g/mol
LogP4.69
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-propan-2-ylcarbamate

[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-propan-2-ylcarbamate (PubChem CID 158191139) has the molecular formula C29H34ClN3O6 and a molecular weight of 556.06 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-propan-2-ylcarbamate.

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-propan-2-ylcarbamate
PubChem CID158191139
Molecular FormulaC29H34ClN3O6
Molecular Weight556.06 g/mol
Exact Mass555.21
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-propan-2-ylcarbamate
SMILESCC(C)NC(=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/C29H34ClN3O6/c1-15(2)31-29(35)38-19-9-7-17(8-10-19)16-3-5-18(6-4-16)26-20(30)11-21-22(33-26)12-25(32-21)39-24-14-37-27-23(34)13-36-28(24)27/h3-6,11,15,17,19,23-24,27-28,34H,7-10,12-14H2,1-2H3,(H,31,35)/t17?,19?,23-,24-,27-,28-/m1/s1
InChIKeyFZTNWUGXYMUVHL-UIWATBKXSA-N
XLogP4.69
TPSA111.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 54.69
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-propan-2-ylcarbamate 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-propan-2-ylcarbamate?
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-propan-2-ylcarbamate (CID 158191139) 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-propan-2-ylcarbamate.
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-propan-2-ylcarbamate?
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-propan-2-ylcarbamate is CC(C)NC(=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-propan-2-ylcarbamate?
The InChIKey is FZTNWUGXYMUVHL-UIWATBKXSA-N. The full InChI is InChI=1S/C29H34ClN3O6/c1-15(2)31-29(35)38-19-9-7-17(8-10-19)16-3-5-18(6-4-16)26-20(30)11-21-22(33-26)12-25(32-21)39-24-14-37-27-23(34)13-36-28(24)27/h3-6,11,15,17,19,23-24,27-28,34H,7-10,12-14H2,1-2H3,(H,31,35)/t17?,19?,23-,24-,27-,28-/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-propan-2-ylcarbamate?
[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-propan-2-ylcarbamate has a molecular weight of 556.06 g/mol, XLogP of 4.69, 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-propan-2-ylcarbamate is sourced from PubChem (CID 158191139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).