6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile

C23H26N4O4 — CID 71565791

IUPAC6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN[C@@H]2CCN(CC(O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O4/c1-14-17(3-4-18-19(14)13-31-23(18)30)21(28)10-25-16-6-7-27(11-16)12-22(29)20-5-2-15(8-24)9-26-20/h2-5,9,16,21-22,25,28-29H,6-7,10-13H2,1H3/t16-,21+,22?/m1/s1
InChIKeyIYPSIBVXIRMPDN-NKWVPACGSA-N
MW422.49 g/mol
LogP1.36
Rot. Bonds7

About 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile

6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 71565791) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile
PubChem CID71565791
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN[C@@H]2CCN(CC(O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O4/c1-14-17(3-4-18-19(14)13-31-23(18)30)21(28)10-25-16-6-7-27(11-16)12-22(29)20-5-2-15(8-24)9-26-20/h2-5,9,16,21-22,25,28-29H,6-7,10-13H2,1H3/t16-,21+,22?/m1/s1
InChIKeyIYPSIBVXIRMPDN-NKWVPACGSA-N
XLogP1.36
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile (CID 71565791) is 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile is Cc1c([C@@H](O)CN[C@@H]2CCN(CC(O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O.
What is the InChIKey of 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is IYPSIBVXIRMPDN-NKWVPACGSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-17(3-4-18-19(14)13-31-23(18)30)21(28)10-25-16-6-7-27(11-16)12-22(29)20-5-2-15(8-24)9-26-20/h2-5,9,16,21-22,25,28-29H,6-7,10-13H2,1H3/t16-,21+,22?/m1/s1.
What are the key properties of 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile?
6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[(3R)-3-[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]pyrrolidin-1-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71565791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).