[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] morpholine-4-carboxylate

C29H33ClN4O7 — CID 158436918

IUPAC[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] morpholine-4-carboxylate
SMILESO=C(OC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)N1CCOCC1
InChIInChI=1S/C29H33ClN4O7/c30-20-13-21-22(14-25(31-21)41-24-16-39-27-23(35)15-38-28(24)27)32-26(20)17-1-3-18(4-2-17)33-7-5-19(6-8-33)40-29(36)34-9-11-37-12-10-34/h1-4,13,19,23-24,27-28,35H,5-12,14-16H2/t23-,24-,27-,28-/m1/s1
InChIKeyHCINOTUNXDHZDL-NFFAYCCRSA-N
MW585.06 g/mol
LogP2.97
Rot. Bonds4

About [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] morpholine-4-carboxylate

[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] morpholine-4-carboxylate (PubChem CID 158436918) has the molecular formula C29H33ClN4O7 and a molecular weight of 585.06 g/mol. Its IUPAC name is [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] morpholine-4-carboxylate.

Molecular Properties

Compound Name[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] morpholine-4-carboxylate
PubChem CID158436918
Molecular FormulaC29H33ClN4O7
Molecular Weight585.06 g/mol
Exact Mass584.20
IUPAC Name[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] morpholine-4-carboxylate
SMILESO=C(OC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)N1CCOCC1
InChIInChI=1S/C29H33ClN4O7/c30-20-13-21-22(14-25(31-21)41-24-16-39-27-23(35)15-38-28(24)27)32-26(20)17-1-3-18(4-2-17)33-7-5-19(6-8-33)40-29(36)34-9-11-37-12-10-34/h1-4,13,19,23-24,27-28,35H,5-12,14-16H2/t23-,24-,27-,28-/m1/s1
InChIKeyHCINOTUNXDHZDL-NFFAYCCRSA-N
XLogP2.97
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [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] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] morpholine-4-carboxylate?
The IUPAC name of [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] morpholine-4-carboxylate (CID 158436918) is [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] morpholine-4-carboxylate.
What is the SMILES notation for [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] morpholine-4-carboxylate?
The canonical SMILES for [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] morpholine-4-carboxylate is O=C(OC1CCN(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 [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] morpholine-4-carboxylate?
The InChIKey is HCINOTUNXDHZDL-NFFAYCCRSA-N. The full InChI is InChI=1S/C29H33ClN4O7/c30-20-13-21-22(14-25(31-21)41-24-16-39-27-23(35)15-38-28(24)27)32-26(20)17-1-3-18(4-2-17)33-7-5-19(6-8-33)40-29(36)34-9-11-37-12-10-34/h1-4,13,19,23-24,27-28,35H,5-12,14-16H2/t23-,24-,27-,28-/m1/s1.
What are the key properties of [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] morpholine-4-carboxylate?
[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] morpholine-4-carboxylate has a molecular weight of 585.06 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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] morpholine-4-carboxylate is sourced from PubChem (CID 158436918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).