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

C41H42ClN7O4 — CID 135155944

IUPAC(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C41H42ClN7O4/c1-27-31(6-5-7-33(27)30-9-10-35-36(18-30)46-40(23-45-35)48-14-12-47(2)13-15-48)26-53-39-19-38(52-25-29-16-28(20-43)21-44-22-29)32(17-34(39)42)24-49-11-4-3-8-37(49)41(50)51/h5-7,9-10,16-19,21-23,37H,3-4,8,11-15,24-26H2,1-2H3,(H,50,51)/t37-/m0/s1
InChIKeyZLLAERNRCSDUCI-QNGWXLTQSA-N
MW732.29 g/mol
LogP6.87
Rot. Bonds11

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135155944) has the molecular formula C41H42ClN7O4 and a molecular weight of 732.29 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID135155944
Molecular FormulaC41H42ClN7O4
Molecular Weight732.29 g/mol
Exact Mass731.30
IUPAC Name(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C41H42ClN7O4/c1-27-31(6-5-7-33(27)30-9-10-35-36(18-30)46-40(23-45-35)48-14-12-47(2)13-15-48)26-53-39-19-38(52-25-29-16-28(20-43)21-44-22-29)32(17-34(39)42)24-49-11-4-3-8-37(49)41(50)51/h5-7,9-10,16-19,21-23,37H,3-4,8,11-15,24-26H2,1-2H3,(H,50,51)/t37-/m0/s1
InChIKeyZLLAERNRCSDUCI-QNGWXLTQSA-N
XLogP6.87
TPSA127.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.29
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 135155944) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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(N3CCN(C)CC3)nc2c1.
What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ZLLAERNRCSDUCI-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H42ClN7O4/c1-27-31(6-5-7-33(27)30-9-10-35-36(18-30)46-40(23-45-35)48-14-12-47(2)13-15-48)26-53-39-19-38(52-25-29-16-28(20-43)21-44-22-29)32(17-34(39)42)24-49-11-4-3-8-37(49)41(50)51/h5-7,9-10,16-19,21-23,37H,3-4,8,11-15,24-26H2,1-2H3,(H,50,51)/t37-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 732.29 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135155944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).