(2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C43H41ClN6O4 — CID 135156003

IUPAC(2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2ncc(C3=CC4CCC(C3)N4)nc2c1
InChIInChI=1S/C43H41ClN6O4/c1-26-30(5-4-6-35(26)29-8-11-37-38(17-29)49-39(22-47-37)31-14-33-9-10-34(15-31)48-33)25-54-42-18-41(53-24-28-13-27(19-45)20-46-21-28)32(16-36(42)44)23-50-12-3-2-7-40(50)43(51)52/h4-6,8,11,13-14,16-18,20-22,33-34,40,48H,2-3,7,9-10,12,15,23-25H2,1H3,(H,51,52)/t33?,34?,40-/m0/s1
InChIKeySZLIUHMLWHFJOR-VCWBJQSESA-N
MW741.29 g/mol
LogP8.03
Rot. Bonds11

About (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135156003) has the molecular formula C43H41ClN6O4 and a molecular weight of 741.29 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID135156003
Molecular FormulaC43H41ClN6O4
Molecular Weight741.29 g/mol
Exact Mass740.29
IUPAC Name(2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2ncc(C3=CC4CCC(C3)N4)nc2c1
InChIInChI=1S/C43H41ClN6O4/c1-26-30(5-4-6-35(26)29-8-11-37-38(17-29)49-39(22-47-37)31-14-33-9-10-34(15-31)48-33)25-54-42-18-41(53-24-28-13-27(19-45)20-46-21-28)32(16-36(42)44)23-50-12-3-2-7-40(50)43(51)52/h4-6,8,11,13-14,16-18,20-22,33-34,40,48H,2-3,7,9-10,12,15,23-25H2,1H3,(H,51,52)/t33?,34?,40-/m0/s1
InChIKeySZLIUHMLWHFJOR-VCWBJQSESA-N
XLogP8.03
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 135156003) is (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2ncc(C3=CC4CCC(C3)N4)nc2c1.
What is the InChIKey of (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SZLIUHMLWHFJOR-VCWBJQSESA-N. The full InChI is InChI=1S/C43H41ClN6O4/c1-26-30(5-4-6-35(26)29-8-11-37-38(17-29)49-39(22-47-37)31-14-33-9-10-34(15-31)48-33)25-54-42-18-41(53-24-28-13-27(19-45)20-46-21-28)32(16-36(42)44)23-50-12-3-2-7-40(50)43(51)52/h4-6,8,11,13-14,16-18,20-22,33-34,40,48H,2-3,7,9-10,12,15,23-25H2,1H3,(H,51,52)/t33?,34?,40-/m0/s1.
What are the key properties of (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 741.29 g/mol, XLogP of 8.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-[3-(8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoxalin-6-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135156003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).