6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one

C21H21N3O4 — CID 164618272

IUPAC6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cncc(O)c1
InChIInChI=1S/C21H21N3O4/c25-14-5-13(8-22-9-14)17-6-16(7-18-19(17)10-23-20(18)26)28-15-3-4-24(11-15)21(27)12-1-2-12/h5-9,12,15,25H,1-4,10-11H2,(H,23,26)/t15-/m1/s1
InChIKeyWQCBXUPPFCPUGJ-OAHLLOKOSA-N
MW379.42 g/mol
LogP2.09
Rot. Bonds4

About 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one

6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one (PubChem CID 164618272) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one
PubChem CID164618272
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cncc(O)c1
InChIInChI=1S/C21H21N3O4/c25-14-5-13(8-22-9-14)17-6-16(7-18-19(17)10-23-20(18)26)28-15-3-4-24(11-15)21(27)12-1-2-12/h5-9,12,15,25H,1-4,10-11H2,(H,23,26)/t15-/m1/s1
InChIKeyWQCBXUPPFCPUGJ-OAHLLOKOSA-N
XLogP2.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one (CID 164618272) is 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cncc(O)c1.
What is the InChIKey of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The InChIKey is WQCBXUPPFCPUGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-14-5-13(8-22-9-14)17-6-16(7-18-19(17)10-23-20(18)26)28-15-3-4-24(11-15)21(27)12-1-2-12/h5-9,12,15,25H,1-4,10-11H2,(H,23,26)/t15-/m1/s1.
What are the key properties of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one has a molecular weight of 379.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164618272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).