5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C26H21ClN4O4 — CID 90727561

IUPAC5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12CC[C@](CCOc3ccc(Cl)cn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C26H21ClN4O4/c1-25-8-9-26(35-25,10-12-34-19-7-5-16(27)14-30-19)21-20(25)23(32)31(24(21)33)18-6-4-15(13-28)22-17(18)3-2-11-29-22/h2-7,11,14,32-33H,8-10,12H2,1H3/t25-,26-/m1/s1
InChIKeyNLGACCJCXSCENF-CLJLJLNGSA-N
MW488.93 g/mol
LogP5.06
Rot. Bonds5

About 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 90727561) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID90727561
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12CC[C@](CCOc3ccc(Cl)cn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C26H21ClN4O4/c1-25-8-9-26(35-25,10-12-34-19-7-5-16(27)14-30-19)21-20(25)23(32)31(24(21)33)18-6-4-15(13-28)22-17(18)3-2-11-29-22/h2-7,11,14,32-33H,8-10,12H2,1H3/t25-,26-/m1/s1
InChIKeyNLGACCJCXSCENF-CLJLJLNGSA-N
XLogP5.06
TPSA113.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 90727561) is 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@]12CC[C@](CCOc3ccc(Cl)cn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is NLGACCJCXSCENF-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-25-8-9-26(35-25,10-12-34-19-7-5-16(27)14-30-19)21-20(25)23(32)31(24(21)33)18-6-4-15(13-28)22-17(18)3-2-11-29-22/h2-7,11,14,32-33H,8-10,12H2,1H3/t25-,26-/m1/s1.
What are the key properties of 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 488.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 90727561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).