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

C38H39ClN8O7 — CID 155235808

IUPACN-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C38H39ClN8O7/c39-26-19-42-38(45-34(26)25-18-41-27-11-4-3-9-23(25)27)43-22-8-7-17-46(20-22)32(50)13-2-1-5-16-40-31(49)21-54-29-12-6-10-24-33(29)37(53)47(36(24)52)28-14-15-30(48)44-35(28)51/h3-4,6,9-12,18-19,22,28,41H,1-2,5,7-8,13-17,20-21H2,(H,40,49)(H,42,43,45)(H,44,48,51)/t22-,28?/m1/s1
InChIKeyBLZHFXKCPPBRAD-WZOMIXFGSA-N
MW755.23 g/mol
LogP3.84
Rot. Bonds13

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

N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155235808) has the molecular formula C38H39ClN8O7 and a molecular weight of 755.23 g/mol. Its IUPAC name is N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155235808
Molecular FormulaC38H39ClN8O7
Molecular Weight755.23 g/mol
Exact Mass754.26
IUPAC NameN-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C38H39ClN8O7/c39-26-19-42-38(45-34(26)25-18-41-27-11-4-3-9-23(25)27)43-22-8-7-17-46(20-22)32(50)13-2-1-5-16-40-31(49)21-54-29-12-6-10-24-33(29)37(53)47(36(24)52)28-14-15-30(48)44-35(28)51/h3-4,6,9-12,18-19,22,28,41H,1-2,5,7-8,13-17,20-21H2,(H,40,49)(H,42,43,45)(H,44,48,51)/t22-,28?/m1/s1
InChIKeyBLZHFXKCPPBRAD-WZOMIXFGSA-N
XLogP3.84
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.23
LogP ≤ 53.84
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-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-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-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155235808) is N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-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)NCCCCCC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is BLZHFXKCPPBRAD-WZOMIXFGSA-N. The full InChI is InChI=1S/C38H39ClN8O7/c39-26-19-42-38(45-34(26)25-18-41-27-11-4-3-9-23(25)27)43-22-8-7-17-46(20-22)32(50)13-2-1-5-16-40-31(49)21-54-29-12-6-10-24-33(29)37(53)47(36(24)52)28-14-15-30(48)44-35(28)51/h3-4,6,9-12,18-19,22,28,41H,1-2,5,7-8,13-17,20-21H2,(H,40,49)(H,42,43,45)(H,44,48,51)/t22-,28?/m1/s1.
What are the key properties of N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 755.23 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-6-oxohexyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155235808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).