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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide

C37H43ClN8O6 — CID 162718545

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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide
SMILESO=C(COc1cccc2c1C(O)N(C1CCC(=O)NC1=O)C2O)NCCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C37H43ClN8O6/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/h2-3,6,9-12,18-19,22,28,35-36,40,50-51H,1,4-5,7-8,13-17,20-21H2,(H,39,48)(H,41,42,44)(H,43,47,49)/t22-,28?,35?,36?/m1/s1
InChIKeyQCAXUCWPISPODQ-HZYXFBJQSA-N
MW731.25 g/mol
LogP3.62
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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide

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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide (PubChem CID 162718545) has the molecular formula C37H43ClN8O6 and a molecular weight of 731.25 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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide.

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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide
PubChem CID162718545
Molecular FormulaC37H43ClN8O6
Molecular Weight731.25 g/mol
Exact Mass730.30
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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide
SMILESO=C(COc1cccc2c1C(O)N(C1CCC(=O)NC1=O)C2O)NCCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C37H43ClN8O6/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/h2-3,6,9-12,18-19,22,28,35-36,40,50-51H,1,4-5,7-8,13-17,20-21H2,(H,39,48)(H,41,42,44)(H,43,47,49)/t22-,28?,35?,36?/m1/s1
InChIKeyQCAXUCWPISPODQ-HZYXFBJQSA-N
XLogP3.62
TPSA185.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.25
LogP ≤ 53.62
H-Bond Donors ≤ 56
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-[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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide 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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide?
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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide (CID 162718545) 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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide.
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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide?
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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide is O=C(COc1cccc2c1C(O)N(C1CCC(=O)NC1=O)C2O)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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide?
The InChIKey is QCAXUCWPISPODQ-HZYXFBJQSA-N. The full InChI is InChI=1S/C37H43ClN8O6/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/h2-3,6,9-12,18-19,22,28,35-36,40,50-51H,1,4-5,7-8,13-17,20-21H2,(H,39,48)(H,41,42,44)(H,43,47,49)/t22-,28?,35?,36?/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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide?
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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide has a molecular weight of 731.25 g/mol, XLogP of 3.62, 13 rotatable bonds, 6 hydrogen bond donors, and 11 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-dihydroxy-1,3-dihydroisoindol-4-yl]oxy]acetamide is sourced from PubChem (CID 162718545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).