5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide

C38H42N10O6 — CID 168867574

IUPAC5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCCCC2)nc1Nc1ccc(C2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
InChIInChI=1S/C38H42N10O6/c39-32(50)31-33(42-38(44-43-31)46-15-2-1-3-16-46)40-25-6-4-22(5-7-25)23-12-17-45(18-13-23)35(52)24-14-19-47(21-24)26-8-9-27-28(20-26)37(54)48(36(27)53)29-10-11-30(49)41-34(29)51/h4-9,20,23-24,29H,1-3,10-19,21H2,(H2,39,50)(H,40,42,44)(H,41,49,51)
InChIKeyYVXIVSWCNZMGNO-UHFFFAOYSA-N
MW734.82 g/mol
LogP2.34
Rot. Bonds8

About 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide

5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide (PubChem CID 168867574) has the molecular formula C38H42N10O6 and a molecular weight of 734.82 g/mol. Its IUPAC name is 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide
PubChem CID168867574
Molecular FormulaC38H42N10O6
Molecular Weight734.82 g/mol
Exact Mass734.33
IUPAC Name5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCCCC2)nc1Nc1ccc(C2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
InChIInChI=1S/C38H42N10O6/c39-32(50)31-33(42-38(44-43-31)46-15-2-1-3-16-46)40-25-6-4-22(5-7-25)23-12-17-45(18-13-23)35(52)24-14-19-47(21-24)26-8-9-27-28(20-26)37(54)48(36(27)53)29-10-11-30(49)41-34(29)51/h4-9,20,23-24,29H,1-3,10-19,21H2,(H2,39,50)(H,40,42,44)(H,41,49,51)
InChIKeyYVXIVSWCNZMGNO-UHFFFAOYSA-N
XLogP2.34
TPSA204.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide (CID 168867574) is 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCCCC2)nc1Nc1ccc(C2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1.
What is the InChIKey of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide?
The InChIKey is YVXIVSWCNZMGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N10O6/c39-32(50)31-33(42-38(44-43-31)46-15-2-1-3-16-46)40-25-6-4-22(5-7-25)23-12-17-45(18-13-23)35(52)24-14-19-47(21-24)26-8-9-27-28(20-26)37(54)48(36(27)53)29-10-11-30(49)41-34(29)51/h4-9,20,23-24,29H,1-3,10-19,21H2,(H2,39,50)(H,40,42,44)(H,41,49,51).
What are the key properties of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide?
5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 734.82 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbonyl]piperidin-4-yl]anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 168867574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).