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

C46H47ClN10O7 — CID 155235844

IUPACN-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCN1CCN(c2ccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)cc2)CC1
InChIInChI=1S/C46H47ClN10O7/c47-34-25-50-46(53-41(34)33-24-49-35-9-2-1-7-31(33)35)51-29-6-4-19-56(26-29)43(61)28-11-13-30(14-12-28)55-22-20-54(21-23-55)18-5-17-48-39(59)27-64-37-10-3-8-32-40(37)45(63)57(44(32)62)36-15-16-38(58)52-42(36)60/h1-3,7-14,24-25,29,36,49H,4-6,15-23,26-27H2,(H,48,59)(H,50,51,53)(H,52,58,60)/t29-,36?/m1/s1
InChIKeyTVVCSZZGARRMIV-NDPHRHSWSA-N
MW887.40 g/mol
LogP4.10
Rot. Bonds13

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

N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155235844) has the molecular formula C46H47ClN10O7 and a molecular weight of 887.40 g/mol. Its IUPAC name is N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155235844
Molecular FormulaC46H47ClN10O7
Molecular Weight887.40 g/mol
Exact Mass886.33
IUPAC NameN-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCN1CCN(c2ccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)cc2)CC1
InChIInChI=1S/C46H47ClN10O7/c47-34-25-50-46(53-41(34)33-24-49-35-9-2-1-7-31(33)35)51-29-6-4-19-56(26-29)43(61)28-11-13-30(14-12-28)55-22-20-54(21-23-55)18-5-17-48-39(59)27-64-37-10-3-8-32-40(37)45(63)57(44(32)62)36-15-16-38(58)52-42(36)60/h1-3,7-14,24-25,29,36,49H,4-6,15-23,26-27H2,(H,48,59)(H,50,51,53)(H,52,58,60)/t29-,36?/m1/s1
InChIKeyTVVCSZZGARRMIV-NDPHRHSWSA-N
XLogP4.10
TPSA202.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.40
LogP ≤ 54.10
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-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-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-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155235844) is N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-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)NCCCN1CCN(c2ccc(C(=O)N3CCC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)cc2)CC1.
What is the InChIKey of N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is TVVCSZZGARRMIV-NDPHRHSWSA-N. The full InChI is InChI=1S/C46H47ClN10O7/c47-34-25-50-46(53-41(34)33-24-49-35-9-2-1-7-31(33)35)51-29-6-4-19-56(26-29)43(61)28-11-13-30(14-12-28)55-22-20-54(21-23-55)18-5-17-48-39(59)27-64-37-10-3-8-32-40(37)45(63)57(44(32)62)36-15-16-38(58)52-42(36)60/h1-3,7-14,24-25,29,36,49H,4-6,15-23,26-27H2,(H,48,59)(H,50,51,53)(H,52,58,60)/t29-,36?/m1/s1.
What are the key properties of N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 887.40 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]piperazin-1-yl]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155235844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).