3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione

C48H46ClN9O6 — CID 178164572

IUPAC3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione
SMILESCCc1c(-c2ccc(-n3c(OC)nn(C)c3=O)cc2-c2ccc(C3CCN(C(=O)c4ccc(Cl)c(C5CCC(=O)NC5=O)c4)CC3)cc2)ccnc1N1CCN(c2cccnc2)C1=O
InChIInChI=1S/C48H46ClN9O6/c1-4-35-37(17-21-51-43(35)57-25-24-56(48(57)63)34-6-5-20-50-28-34)36-13-12-33(58-46(64-3)53-54(2)47(58)62)27-39(36)31-9-7-29(8-10-31)30-18-22-55(23-19-30)45(61)32-11-15-41(49)40(26-32)38-14-16-42(59)52-44(38)60/h5-13,15,17,20-21,26-28,30,38H,4,14,16,18-19,22-25H2,1-3H3,(H,52,59,60)
InChIKeyFBNXECLYBAMEAM-UHFFFAOYSA-N
MW880.41 g/mol
LogP6.91
Rot. Bonds10

About 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione

3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione (PubChem CID 178164572) has the molecular formula C48H46ClN9O6 and a molecular weight of 880.41 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione
PubChem CID178164572
Molecular FormulaC48H46ClN9O6
Molecular Weight880.41 g/mol
Exact Mass879.33
IUPAC Name3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione
SMILESCCc1c(-c2ccc(-n3c(OC)nn(C)c3=O)cc2-c2ccc(C3CCN(C(=O)c4ccc(Cl)c(C5CCC(=O)NC5=O)c4)CC3)cc2)ccnc1N1CCN(c2cccnc2)C1=O
InChIInChI=1S/C48H46ClN9O6/c1-4-35-37(17-21-51-43(35)57-25-24-56(48(57)63)34-6-5-20-50-28-34)36-13-12-33(58-46(64-3)53-54(2)47(58)62)27-39(36)31-9-7-29(8-10-31)30-18-22-55(23-19-30)45(61)32-11-15-41(49)40(26-32)38-14-16-42(59)52-44(38)60/h5-13,15,17,20-21,26-28,30,38H,4,14,16,18-19,22-25H2,1-3H3,(H,52,59,60)
InChIKeyFBNXECLYBAMEAM-UHFFFAOYSA-N
XLogP6.91
TPSA164.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.41
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione (CID 178164572) is 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione is CCc1c(-c2ccc(-n3c(OC)nn(C)c3=O)cc2-c2ccc(C3CCN(C(=O)c4ccc(Cl)c(C5CCC(=O)NC5=O)c4)CC3)cc2)ccnc1N1CCN(c2cccnc2)C1=O.
What is the InChIKey of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione?
The InChIKey is FBNXECLYBAMEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46ClN9O6/c1-4-35-37(17-21-51-43(35)57-25-24-56(48(57)63)34-6-5-20-50-28-34)36-13-12-33(58-46(64-3)53-54(2)47(58)62)27-39(36)31-9-7-29(8-10-31)30-18-22-55(23-19-30)45(61)32-11-15-41(49)40(26-32)38-14-16-42(59)52-44(38)60/h5-13,15,17,20-21,26-28,30,38H,4,14,16,18-19,22-25H2,1-3H3,(H,52,59,60).
What are the key properties of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione?
3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione has a molecular weight of 880.41 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperidine-1-carbonyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178164572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).