3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C40H37N7O4S — CID 134352537

IUPAC3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCc1nnc2n1-c1sc(C#Cc3cnn(CCCC#Cc4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)c3)c(Cc3ccccc3)c1COC2
InChIInChI=1S/C40H37N7O4S/c1-27-43-44-37-26-51-25-34-32(20-28-10-5-3-6-11-28)36(52-40(34)47(27)37)17-15-29-21-41-46(22-29)19-8-4-7-12-30-13-9-14-31(24-48)33(30)23-45(2)35-16-18-38(49)42-39(35)50/h3,5-6,9-11,13-14,21-22,24,35H,4,8,16,18-20,23,25-26H2,1-2H3,(H,42,49,50)
InChIKeyNKGRFDSQOATPEP-UHFFFAOYSA-N
MW711.85 g/mol
LogP4.74
Rot. Bonds9

About 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 134352537) has the molecular formula C40H37N7O4S and a molecular weight of 711.85 g/mol. Its IUPAC name is 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
PubChem CID134352537
Molecular FormulaC40H37N7O4S
Molecular Weight711.85 g/mol
Exact Mass711.26
IUPAC Name3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCc1nnc2n1-c1sc(C#Cc3cnn(CCCC#Cc4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)c3)c(Cc3ccccc3)c1COC2
InChIInChI=1S/C40H37N7O4S/c1-27-43-44-37-26-51-25-34-32(20-28-10-5-3-6-11-28)36(52-40(34)47(27)37)17-15-29-21-41-46(22-29)19-8-4-7-12-30-13-9-14-31(24-48)33(30)23-45(2)35-16-18-38(49)42-39(35)50/h3,5-6,9-11,13-14,21-22,24,35H,4,8,16,18-20,23,25-26H2,1-2H3,(H,42,49,50)
InChIKeyNKGRFDSQOATPEP-UHFFFAOYSA-N
XLogP4.74
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The IUPAC name of 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 134352537) is 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The canonical SMILES for 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is Cc1nnc2n1-c1sc(C#Cc3cnn(CCCC#Cc4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)c3)c(Cc3ccccc3)c1COC2.
What is the InChIKey of 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The InChIKey is NKGRFDSQOATPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N7O4S/c1-27-43-44-37-26-51-25-34-32(20-28-10-5-3-6-11-28)36(52-40(34)47(27)37)17-15-29-21-41-46(22-29)19-8-4-7-12-30-13-9-14-31(24-48)33(30)23-45(2)35-16-18-38(49)42-39(35)50/h3,5-6,9-11,13-14,21-22,24,35H,4,8,16,18-20,23,25-26H2,1-2H3,(H,42,49,50).
What are the key properties of 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 711.85 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 134352537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).