[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] morpholine-4-carboxylate

C30H34ClN3O7 — CID 160774135

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] morpholine-4-carboxylate
SMILESO=C(OC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)N1CCOCC1
InChIInChI=1S/C30H34ClN3O7/c31-21-13-22-23(14-26(32-22)41-25-16-39-28-24(35)15-38-29(25)28)33-27(21)19-3-1-17(2-4-19)18-5-7-20(8-6-18)40-30(36)34-9-11-37-12-10-34/h1-4,13,18,20,24-25,28-29,35H,5-12,14-16H2/t18?,20?,24-,25-,28-,29-/m1/s1
InChIKeyRZSGWDHDWOUSNL-BCJPKIQUSA-N
MW584.07 g/mol
LogP4.03
Rot. Bonds4

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] morpholine-4-carboxylate

[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] morpholine-4-carboxylate (PubChem CID 160774135) has the molecular formula C30H34ClN3O7 and a molecular weight of 584.07 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] morpholine-4-carboxylate.

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] morpholine-4-carboxylate
PubChem CID160774135
Molecular FormulaC30H34ClN3O7
Molecular Weight584.07 g/mol
Exact Mass583.21
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] morpholine-4-carboxylate
SMILESO=C(OC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)N1CCOCC1
InChIInChI=1S/C30H34ClN3O7/c31-21-13-22-23(14-26(32-22)41-25-16-39-28-24(35)15-38-29(25)28)33-27(21)19-3-1-17(2-4-19)18-5-7-20(8-6-18)40-30(36)34-9-11-37-12-10-34/h1-4,13,18,20,24-25,28-29,35H,5-12,14-16H2/t18?,20?,24-,25-,28-,29-/m1/s1
InChIKeyRZSGWDHDWOUSNL-BCJPKIQUSA-N
XLogP4.03
TPSA111.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.07
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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] morpholine-4-carboxylate 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] morpholine-4-carboxylate?
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] morpholine-4-carboxylate (CID 160774135) 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] morpholine-4-carboxylate.
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] morpholine-4-carboxylate?
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] morpholine-4-carboxylate is O=C(OC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)N1CCOCC1.
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] morpholine-4-carboxylate?
The InChIKey is RZSGWDHDWOUSNL-BCJPKIQUSA-N. The full InChI is InChI=1S/C30H34ClN3O7/c31-21-13-22-23(14-26(32-22)41-25-16-39-28-24(35)15-38-29(25)28)33-27(21)19-3-1-17(2-4-19)18-5-7-20(8-6-18)40-30(36)34-9-11-37-12-10-34/h1-4,13,18,20,24-25,28-29,35H,5-12,14-16H2/t18?,20?,24-,25-,28-,29-/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] morpholine-4-carboxylate?
[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] morpholine-4-carboxylate has a molecular weight of 584.07 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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] morpholine-4-carboxylate is sourced from PubChem (CID 160774135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).