(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid

C47H50Cl2N6O8 — CID 162125325

IUPAC(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.O=C(O)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C31H35ClN4O5.C16H15ClN2O3/c32-23-7-9-24(10-8-23)41-29-5-3-4-28(34-29)36-15-12-22(19-36)31(38)33-25(20-35-13-1-2-14-35)30(37)21-6-11-26-27(18-21)40-17-16-39-26;17-12-4-6-13(7-5-12)22-15-3-1-2-14(18-15)19-9-8-11(10-19)16(20)21/h3-11,18,22,25,30,37H,1-2,12-17,19-20H2,(H,33,38);1-7,11H,8-10H2,(H,20,21)/t22-,25-,30-;11-/m11/s1
InChIKeyZHYFZJQFOFQUIF-BEEQADBISA-N
MW897.86 g/mol
LogP7.88
Rot. Bonds13

About (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid

(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 162125325) has the molecular formula C47H50Cl2N6O8 and a molecular weight of 897.86 g/mol. Its IUPAC name is (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID162125325
Molecular FormulaC47H50Cl2N6O8
Molecular Weight897.86 g/mol
Exact Mass896.31
IUPAC Name(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.O=C(O)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C31H35ClN4O5.C16H15ClN2O3/c32-23-7-9-24(10-8-23)41-29-5-3-4-28(34-29)36-15-12-22(19-36)31(38)33-25(20-35-13-1-2-14-35)30(37)21-6-11-26-27(18-21)40-17-16-39-26;17-12-4-6-13(7-5-12)22-15-3-1-2-14(18-15)19-9-8-11(10-19)16(20)21/h3-11,18,22,25,30,37H,1-2,12-17,19-20H2,(H,33,38);1-7,11H,8-10H2,(H,20,21)/t22-,25-,30-;11-/m11/s1
InChIKeyZHYFZJQFOFQUIF-BEEQADBISA-N
XLogP7.88
TPSA159.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.86
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 162125325) is (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.O=C(O)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZHYFZJQFOFQUIF-BEEQADBISA-N. The full InChI is InChI=1S/C31H35ClN4O5.C16H15ClN2O3/c32-23-7-9-24(10-8-23)41-29-5-3-4-28(34-29)36-15-12-22(19-36)31(38)33-25(20-35-13-1-2-14-35)30(37)21-6-11-26-27(18-21)40-17-16-39-26;17-12-4-6-13(7-5-12)22-15-3-1-2-14(18-15)19-9-8-11(10-19)16(20)21/h3-11,18,22,25,30,37H,1-2,12-17,19-20H2,(H,33,38);1-7,11H,8-10H2,(H,20,21)/t22-,25-,30-;11-/m11/s1.
What are the key properties of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 897.86 g/mol, XLogP of 7.88, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162125325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).