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

C44H50ClN9O7 — CID 164618732

IUPACN-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C44H50ClN9O7/c45-32-24-48-44(51-39(32)31-23-47-33-12-4-3-10-29(31)33)49-28-9-8-20-53(25-28)41(58)27-16-21-52(22-17-27)19-6-2-1-5-18-46-37(56)26-61-35-13-7-11-30-38(35)43(60)54(42(30)59)34-14-15-36(55)50-40(34)57/h3-4,7,10-13,23-24,27-28,34,47H,1-2,5-6,8-9,14-22,25-26H2,(H,46,56)(H,48,49,51)(H,50,55,57)/t28-,34?/m1/s1
InChIKeyZTQAVIQCEYPFIJ-JSAORFSISA-N
MW852.39 g/mol
LogP4.55
Rot. Bonds15

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

N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 164618732) has the molecular formula C44H50ClN9O7 and a molecular weight of 852.39 g/mol. Its IUPAC name is N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID164618732
Molecular FormulaC44H50ClN9O7
Molecular Weight852.39 g/mol
Exact Mass851.35
IUPAC NameN-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C44H50ClN9O7/c45-32-24-48-44(51-39(32)31-23-47-33-12-4-3-10-29(31)33)49-28-9-8-20-53(25-28)41(58)27-16-21-52(22-17-27)19-6-2-1-5-18-46-37(56)26-61-35-13-7-11-30-38(35)43(60)54(42(30)59)34-14-15-36(55)50-40(34)57/h3-4,7,10-13,23-24,27-28,34,47H,1-2,5-6,8-9,14-22,25-26H2,(H,46,56)(H,48,49,51)(H,50,55,57)/t28-,34?/m1/s1
InChIKeyZTQAVIQCEYPFIJ-JSAORFSISA-N
XLogP4.55
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.39
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-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-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 164618732) is N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-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)NCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.
What is the InChIKey of N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is ZTQAVIQCEYPFIJ-JSAORFSISA-N. The full InChI is InChI=1S/C44H50ClN9O7/c45-32-24-48-44(51-39(32)31-23-47-33-12-4-3-10-29(31)33)49-28-9-8-20-53(25-28)41(58)27-16-21-52(22-17-27)19-6-2-1-5-18-46-37(56)26-61-35-13-7-11-30-38(35)43(60)54(42(30)59)34-14-15-36(55)50-40(34)57/h3-4,7,10-13,23-24,27-28,34,47H,1-2,5-6,8-9,14-22,25-26H2,(H,46,56)(H,48,49,51)(H,50,55,57)/t28-,34?/m1/s1.
What are the key properties of N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 852.39 g/mol, XLogP of 4.55, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]hexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 164618732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).