N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C50H55ClN10O7 — CID 155235843

IUPACN-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCN(c2cccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)c2)CC1
InChIInChI=1S/C50H55ClN10O7/c51-38-29-54-50(57-45(38)37-28-53-39-16-5-4-14-35(37)39)55-33-12-10-22-60(30-33)47(65)32-11-8-13-34(27-32)59-25-23-58(24-26-59)21-7-3-1-2-6-20-52-43(63)31-68-41-17-9-15-36-44(41)49(67)61(48(36)66)40-18-19-42(62)56-46(40)64/h4-5,8-9,11,13-17,27-29,33,40,53H,1-3,6-7,10,12,18-26,30-31H2,(H,52,63)(H,54,55,57)(H,56,62,64)/t33-,40?/m1/s1
InChIKeyYRFGPTSNMIUETO-DGRXGLRRSA-N
MW943.51 g/mol
LogP5.66
Rot. Bonds17

About N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155235843) has the molecular formula C50H55ClN10O7 and a molecular weight of 943.51 g/mol. Its IUPAC name is N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155235843
Molecular FormulaC50H55ClN10O7
Molecular Weight943.51 g/mol
Exact Mass942.39
IUPAC NameN-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCN(c2cccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)c2)CC1
InChIInChI=1S/C50H55ClN10O7/c51-38-29-54-50(57-45(38)37-28-53-39-16-5-4-14-35(37)39)55-33-12-10-22-60(30-33)47(65)32-11-8-13-34(27-32)59-25-23-58(24-26-59)21-7-3-1-2-6-20-52-43(63)31-68-41-17-9-15-36-44(41)49(67)61(48(36)66)40-18-19-42(62)56-46(40)64/h4-5,8-9,11,13-17,27-29,33,40,53H,1-3,6-7,10,12,18-26,30-31H2,(H,52,63)(H,54,55,57)(H,56,62,64)/t33-,40?/m1/s1
InChIKeyYRFGPTSNMIUETO-DGRXGLRRSA-N
XLogP5.66
TPSA202.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.51
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155235843) is N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCN(c2cccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)c2)CC1.
What is the InChIKey of N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is YRFGPTSNMIUETO-DGRXGLRRSA-N. The full InChI is InChI=1S/C50H55ClN10O7/c51-38-29-54-50(57-45(38)37-28-53-39-16-5-4-14-35(37)39)55-33-12-10-22-60(30-33)47(65)32-11-8-13-34(27-32)59-25-23-58(24-26-59)21-7-3-1-2-6-20-52-43(63)31-68-41-17-9-15-36-44(41)49(67)61(48(36)66)40-18-19-42(62)56-46(40)64/h4-5,8-9,11,13-17,27-29,33,40,53H,1-3,6-7,10,12,18-26,30-31H2,(H,52,63)(H,54,55,57)(H,56,62,64)/t33-,40?/m1/s1.
What are the key properties of N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 943.51 g/mol, XLogP of 5.66, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155235843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).