(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol

C22H25N3O3 — CID 159262084

IUPAC(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
SMILESC[C@H]1[C@H](O)[C@@H](O)CN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ccn1
InChIInChI=1S/C22H25N3O3/c1-13-21(27)18(26)12-25(13)19-9-14(5-8-23-19)20-17-10-16(28-22(2)6-7-22)4-3-15(17)11-24-20/h3-5,8-10,13,18,21,26-27H,6-7,11-12H2,1-2H3/t13-,18-,21-/m0/s1
InChIKeyUCXFFQLUYOCVAD-FPSMJMQUSA-N
MW379.46 g/mol
LogP2.29
Rot. Bonds4

About (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol

(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol (PubChem CID 159262084) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
PubChem CID159262084
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
SMILESC[C@H]1[C@H](O)[C@@H](O)CN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ccn1
InChIInChI=1S/C22H25N3O3/c1-13-21(27)18(26)12-25(13)19-9-14(5-8-23-19)20-17-10-16(28-22(2)6-7-22)4-3-15(17)11-24-20/h3-5,8-10,13,18,21,26-27H,6-7,11-12H2,1-2H3/t13-,18-,21-/m0/s1
InChIKeyUCXFFQLUYOCVAD-FPSMJMQUSA-N
XLogP2.29
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol (CID 159262084) is (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol is C[C@H]1[C@H](O)[C@@H](O)CN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ccn1.
What is the InChIKey of (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
The InChIKey is UCXFFQLUYOCVAD-FPSMJMQUSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-13-21(27)18(26)12-25(13)19-9-14(5-8-23-19)20-17-10-16(28-22(2)6-7-22)4-3-15(17)11-24-20/h3-5,8-10,13,18,21,26-27H,6-7,11-12H2,1-2H3/t13-,18-,21-/m0/s1.
What are the key properties of (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol has a molecular weight of 379.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 159262084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).