(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

C38H40ClN9O6 — CID 156663195

IUPAC(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C38H40ClN9O6/c1-23-22-47(24(2)21-46(23)27-6-8-31(40-3)30(39)19-27)38(53)42-25-4-11-34(41-20-25)54-17-16-44-12-14-45(15-13-44)26-5-7-28-29(18-26)37(52)48(36(28)51)32-9-10-33(49)43-35(32)50/h4-8,11,18-20,23-24,32H,9-10,12-17,21-22H2,1-2H3,(H,42,53)(H,43,49,50)/t23-,24+,32?/m0/s1
InChIKeyWWWYSHDYTOENKP-RFISCHSESA-N
MW754.25 g/mol
LogP4.02
Rot. Bonds8

About (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 156663195) has the molecular formula C38H40ClN9O6 and a molecular weight of 754.25 g/mol. Its IUPAC name is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID156663195
Molecular FormulaC38H40ClN9O6
Molecular Weight754.25 g/mol
Exact Mass753.28
IUPAC Name(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C38H40ClN9O6/c1-23-22-47(24(2)21-46(23)27-6-8-31(40-3)30(39)19-27)38(53)42-25-4-11-34(41-20-25)54-17-16-44-12-14-45(15-13-44)26-5-7-28-29(18-26)37(52)48(36(28)51)32-9-10-33(49)43-35(32)50/h4-8,11,18-20,23-24,32H,9-10,12-17,21-22H2,1-2H3,(H,42,53)(H,43,49,50)/t23-,24+,32?/m0/s1
InChIKeyWWWYSHDYTOENKP-RFISCHSESA-N
XLogP4.02
TPSA152.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.25
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

(3R)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 156663210
(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
CID 156663173
5-[3-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-4-yl]amino]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719638
5-[3-[[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719613
5-[4-[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046061
5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166045920
5-[3-[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidin-4-yl]oxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719597
5-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(1S)-2,4-dioxocyclohexyl]isoindole-1,3-dione
CID 158948219
5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazine-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046199
1-(3-chloro-4-isocyanophenyl)-N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 169319777
5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719564
5-[[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719578

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (CID 156663195) is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)C[C@@H]2C)cc1Cl.
What is the InChIKey of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is WWWYSHDYTOENKP-RFISCHSESA-N. The full InChI is InChI=1S/C38H40ClN9O6/c1-23-22-47(24(2)21-46(23)27-6-8-31(40-3)30(39)19-27)38(53)42-25-4-11-34(41-20-25)54-17-16-44-12-14-45(15-13-44)26-5-7-28-29(18-26)37(52)48(36(28)51)32-9-10-33(49)43-35(32)50/h4-8,11,18-20,23-24,32H,9-10,12-17,21-22H2,1-2H3,(H,42,53)(H,43,49,50)/t23-,24+,32?/m0/s1.
What are the key properties of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 754.25 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 156663195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).