N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C45H52ClN9O7 — CID 155235831

IUPACN-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C45H52ClN9O7/c46-33-25-49-45(52-40(33)32-24-48-34-13-5-4-11-30(32)34)50-29-10-9-21-54(26-29)42(59)28-17-22-53(23-18-28)20-7-3-1-2-6-19-47-38(57)27-62-36-14-8-12-31-39(36)44(61)55(43(31)60)35-15-16-37(56)51-41(35)58/h4-5,8,11-14,24-25,28-29,35,48H,1-3,6-7,9-10,15-23,26-27H2,(H,47,57)(H,49,50,52)(H,51,56,58)/t29-,35?/m1/s1
InChIKeyKDWJCMVFTDNICX-ZMLFZXNESA-N
MW866.42 g/mol
LogP4.94
Rot. Bonds16

About N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 155235831) has the molecular formula C45H52ClN9O7 and a molecular weight of 866.42 g/mol. Its IUPAC name is N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID155235831
Molecular FormulaC45H52ClN9O7
Molecular Weight866.42 g/mol
Exact Mass865.37
IUPAC NameN-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C45H52ClN9O7/c46-33-25-49-45(52-40(33)32-24-48-34-13-5-4-11-30(32)34)50-29-10-9-21-54(26-29)42(59)28-17-22-53(23-18-28)20-7-3-1-2-6-19-47-38(57)27-62-36-14-8-12-31-39(36)44(61)55(43(31)60)35-15-16-37(56)51-41(35)58/h4-5,8,11-14,24-25,28-29,35,48H,1-3,6-7,9-10,15-23,26-27H2,(H,47,57)(H,49,50,52)(H,51,56,58)/t29-,35?/m1/s1
InChIKeyKDWJCMVFTDNICX-ZMLFZXNESA-N
XLogP4.94
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.42
LogP ≤ 54.94
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 155235831) is N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-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)NCCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.
What is the InChIKey of N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is KDWJCMVFTDNICX-ZMLFZXNESA-N. The full InChI is InChI=1S/C45H52ClN9O7/c46-33-25-49-45(52-40(33)32-24-48-34-13-5-4-11-30(32)34)50-29-10-9-21-54(26-29)42(59)28-17-22-53(23-18-28)20-7-3-1-2-6-19-47-38(57)27-62-36-14-8-12-31-39(36)44(61)55(43(31)60)35-15-16-37(56)51-41(35)58/h4-5,8,11-14,24-25,28-29,35,48H,1-3,6-7,9-10,15-23,26-27H2,(H,47,57)(H,49,50,52)(H,51,56,58)/t29-,35?/m1/s1.
What are the key properties of N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 866.42 g/mol, XLogP of 4.94, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 155235831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).