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

C48H51ClN10O7 — CID 155235854

IUPACN-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCN1CCN(c2ccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)cc2)CC1
InChIInChI=1S/C48H51ClN10O7/c49-36-27-52-48(55-43(36)35-26-51-37-11-3-2-9-33(35)37)53-31-8-7-21-58(28-31)45(63)30-13-15-32(16-14-30)57-24-22-56(23-25-57)20-5-1-4-19-50-41(61)29-66-39-12-6-10-34-42(39)47(65)59(46(34)64)38-17-18-40(60)54-44(38)62/h2-3,6,9-16,26-27,31,38,51H,1,4-5,7-8,17-25,28-29H2,(H,50,61)(H,52,53,55)(H,54,60,62)/t31-,38?/m1/s1
InChIKeyHACCIXOPCYOVBJ-LERZKORDSA-N
MW915.45 g/mol
LogP4.88
Rot. Bonds15

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

N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155235854) has the molecular formula C48H51ClN10O7 and a molecular weight of 915.45 g/mol. Its IUPAC name is N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155235854
Molecular FormulaC48H51ClN10O7
Molecular Weight915.45 g/mol
Exact Mass914.36
IUPAC NameN-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCN1CCN(c2ccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)cc2)CC1
InChIInChI=1S/C48H51ClN10O7/c49-36-27-52-48(55-43(36)35-26-51-37-11-3-2-9-33(35)37)53-31-8-7-21-58(28-31)45(63)30-13-15-32(16-14-30)57-24-22-56(23-25-57)20-5-1-4-19-50-41(61)29-66-39-12-6-10-34-42(39)47(65)59(46(34)64)38-17-18-40(60)54-44(38)62/h2-3,6,9-16,26-27,31,38,51H,1,4-5,7-8,17-25,28-29H2,(H,50,61)(H,52,53,55)(H,54,60,62)/t31-,38?/m1/s1
InChIKeyHACCIXOPCYOVBJ-LERZKORDSA-N
XLogP4.88
TPSA202.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.45
LogP ≤ 54.88
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-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155235854) is N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-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)NCCCCCN1CCN(c2ccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)cc2)CC1.
What is the InChIKey of N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is HACCIXOPCYOVBJ-LERZKORDSA-N. The full InChI is InChI=1S/C48H51ClN10O7/c49-36-27-52-48(55-43(36)35-26-51-37-11-3-2-9-33(35)37)53-31-8-7-21-58(28-31)45(63)30-13-15-32(16-14-30)57-24-22-56(23-25-57)20-5-1-4-19-50-41(61)29-66-39-12-6-10-34-42(39)47(65)59(46(34)64)38-17-18-40(60)54-44(38)62/h2-3,6,9-16,26-27,31,38,51H,1,4-5,7-8,17-25,28-29H2,(H,50,61)(H,52,53,55)(H,54,60,62)/t31-,38?/m1/s1.
What are the key properties of N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 915.45 g/mol, XLogP of 4.88, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155235854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).