3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C45H56N12O5 — CID 156551354

IUPAC3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCn1c(-c2ccc(N3CCC(CN4CCC(c5ccc(Nc6nc(N7CCC[C@H](N8CCCC8=O)C7)cnc6C(N)=O)cc5)CC4)CC3)cc2)nn(C2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C45H56N12O5/c1-52-43(51-57(45(52)62)36-14-15-38(58)50-44(36)61)32-8-12-34(13-9-32)54-24-16-29(17-25-54)27-53-22-18-31(19-23-53)30-6-10-33(11-7-30)48-42-40(41(46)60)47-26-37(49-42)55-20-2-4-35(28-55)56-21-3-5-39(56)59/h6-13,26,29,31,35-36H,2-5,14-25,27-28H2,1H3,(H2,46,60)(H,48,49)(H,50,58,61)/t35-,36?/m0/s1
InChIKeyLRXNCVCYFKQTFK-TYIYNAFKSA-N
MW845.02 g/mol
LogP3.55
Rot. Bonds11

About 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 156551354) has the molecular formula C45H56N12O5 and a molecular weight of 845.02 g/mol. Its IUPAC name is 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID156551354
Molecular FormulaC45H56N12O5
Molecular Weight845.02 g/mol
Exact Mass844.45
IUPAC Name3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCn1c(-c2ccc(N3CCC(CN4CCC(c5ccc(Nc6nc(N7CCC[C@H](N8CCCC8=O)C7)cnc6C(N)=O)cc5)CC4)CC3)cc2)nn(C2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C45H56N12O5/c1-52-43(51-57(45(52)62)36-14-15-38(58)50-44(36)61)32-8-12-34(13-9-32)54-24-16-29(17-25-54)27-53-22-18-31(19-23-53)30-6-10-33(11-7-30)48-42-40(41(46)60)47-26-37(49-42)55-20-2-4-35(28-55)56-21-3-5-39(56)59/h6-13,26,29,31,35-36H,2-5,14-25,27-28H2,1H3,(H2,46,60)(H,48,49)(H,50,58,61)/t35-,36?/m0/s1
InChIKeyLRXNCVCYFKQTFK-TYIYNAFKSA-N
XLogP3.55
TPSA196.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 156551354) is 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is Cn1c(-c2ccc(N3CCC(CN4CCC(c5ccc(Nc6nc(N7CCC[C@H](N8CCCC8=O)C7)cnc6C(N)=O)cc5)CC4)CC3)cc2)nn(C2CCC(=O)NC2=O)c1=O.
What is the InChIKey of 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is LRXNCVCYFKQTFK-TYIYNAFKSA-N. The full InChI is InChI=1S/C45H56N12O5/c1-52-43(51-57(45(52)62)36-14-15-38(58)50-44(36)61)32-8-12-34(13-9-32)54-24-16-29(17-25-54)27-53-22-18-31(19-23-53)30-6-10-33(11-7-30)48-42-40(41(46)60)47-26-37(49-42)55-20-2-4-35(28-55)56-21-3-5-39(56)59/h6-13,26,29,31,35-36H,2-5,14-25,27-28H2,1H3,(H2,46,60)(H,48,49)(H,50,58,61)/t35-,36?/m0/s1.
What are the key properties of 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 845.02 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-4-methyl-5-oxo-1,2,4-triazol-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156551354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).