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

C37H39ClN8O6 — CID 155235798

IUPACN-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-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)NCCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C37H39ClN8O6/c38-26-19-41-37(44-33(26)25-18-40-27-11-3-2-9-23(25)27)42-22-8-7-17-45(20-22)16-5-1-4-15-39-31(48)21-52-29-12-6-10-24-32(29)36(51)46(35(24)50)28-13-14-30(47)43-34(28)49/h2-3,6,9-12,18-19,22,28,40H,1,4-5,7-8,13-17,20-21H2,(H,39,48)(H,41,42,44)(H,43,47,49)/t22-,28?/m1/s1
InChIKeyGBSJKHPZXSUKHO-WZOMIXFGSA-N
MW727.22 g/mol
LogP3.92
Rot. Bonds13

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

N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155235798) has the molecular formula C37H39ClN8O6 and a molecular weight of 727.22 g/mol. Its IUPAC name is N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155235798
Molecular FormulaC37H39ClN8O6
Molecular Weight727.22 g/mol
Exact Mass726.27
IUPAC NameN-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-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)NCCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C37H39ClN8O6/c38-26-19-41-37(44-33(26)25-18-40-27-11-3-2-9-23(25)27)42-22-8-7-17-45(20-22)16-5-1-4-15-39-31(48)21-52-29-12-6-10-24-32(29)36(51)46(35(24)50)28-13-14-30(47)43-34(28)49/h2-3,6,9-12,18-19,22,28,40H,1,4-5,7-8,13-17,20-21H2,(H,39,48)(H,41,42,44)(H,43,47,49)/t22-,28?/m1/s1
InChIKeyGBSJKHPZXSUKHO-WZOMIXFGSA-N
XLogP3.92
TPSA178.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.22
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-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-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155235798) is N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-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)NCCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is GBSJKHPZXSUKHO-WZOMIXFGSA-N. The full InChI is InChI=1S/C37H39ClN8O6/c38-26-19-41-37(44-33(26)25-18-40-27-11-3-2-9-23(25)27)42-22-8-7-17-45(20-22)16-5-1-4-15-39-31(48)21-52-29-12-6-10-24-32(29)36(51)46(35(24)50)28-13-14-30(47)43-34(28)49/h2-3,6,9-12,18-19,22,28,40H,1,4-5,7-8,13-17,20-21H2,(H,39,48)(H,41,42,44)(H,43,47,49)/t22-,28?/m1/s1.
What are the key properties of N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 727.22 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155235798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).