(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C41H39ClN6O4 — CID 135156121

IUPAC(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2ncc(C3=CCCNC3)nc2c1
InChIInChI=1S/C41H39ClN6O4/c1-26-31(6-4-8-33(26)29-10-11-35-36(16-29)47-37(22-46-35)30-7-5-12-44-21-30)25-52-40-17-39(51-24-28-14-27(18-43)19-45-20-28)32(15-34(40)42)23-48-13-3-2-9-38(48)41(49)50/h4,6-8,10-11,14-17,19-20,22,38,44H,2-3,5,9,12-13,21,23-25H2,1H3,(H,49,50)/t38-/m0/s1
InChIKeyBVASRHMXHFDLFJ-LHEWISCISA-N
MW715.25 g/mol
LogP7.50
Rot. Bonds11

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135156121) has the molecular formula C41H39ClN6O4 and a molecular weight of 715.25 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID135156121
Molecular FormulaC41H39ClN6O4
Molecular Weight715.25 g/mol
Exact Mass714.27
IUPAC Name(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2ncc(C3=CCCNC3)nc2c1
InChIInChI=1S/C41H39ClN6O4/c1-26-31(6-4-8-33(26)29-10-11-35-36(16-29)47-37(22-46-35)30-7-5-12-44-21-30)25-52-40-17-39(51-24-28-14-27(18-43)19-45-20-28)32(15-34(40)42)23-48-13-3-2-9-38(48)41(49)50/h4,6-8,10-11,14-17,19-20,22,38,44H,2-3,5,9,12-13,21,23-25H2,1H3,(H,49,50)/t38-/m0/s1
InChIKeyBVASRHMXHFDLFJ-LHEWISCISA-N
XLogP7.50
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 135156121) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]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=CCCNC3)nc2c1.
What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is BVASRHMXHFDLFJ-LHEWISCISA-N. The full InChI is InChI=1S/C41H39ClN6O4/c1-26-31(6-4-8-33(26)29-10-11-35-36(16-29)47-37(22-46-35)30-7-5-12-44-21-30)25-52-40-17-39(51-24-28-14-27(18-43)19-45-20-28)32(15-34(40)42)23-48-13-3-2-9-38(48)41(49)50/h4,6-8,10-11,14-17,19-20,22,38,44H,2-3,5,9,12-13,21,23-25H2,1H3,(H,49,50)/t38-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 715.25 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135156121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).