4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C38H47FN6O5S — CID 174313673

IUPAC4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCN(Cc1cc(N2CCC(CN3CCC(SCc4nc5cc(OCC6CC6)cc(F)c5c(=O)[nH]4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C38H47FN6O5S/c1-43(33-6-7-35(47)42-37(33)48)20-27-16-28(5-4-26(27)21-46)45-14-8-24(9-15-45)19-44-12-10-30(11-13-44)51-23-34-40-32-18-29(50-22-25-2-3-25)17-31(39)36(32)38(49)41-34/h4-5,16-18,21,24-25,30,33H,2-3,6-15,19-20,22-23H2,1H3,(H,40,41,49)(H,42,47,48)
InChIKeyYTOOPRIKIWGGBP-UHFFFAOYSA-N
MW718.90 g/mol
LogP4.51
Rot. Bonds13

About 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 174313673) has the molecular formula C38H47FN6O5S and a molecular weight of 718.90 g/mol. Its IUPAC name is 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
PubChem CID174313673
Molecular FormulaC38H47FN6O5S
Molecular Weight718.90 g/mol
Exact Mass718.33
IUPAC Name4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCN(Cc1cc(N2CCC(CN3CCC(SCc4nc5cc(OCC6CC6)cc(F)c5c(=O)[nH]4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C38H47FN6O5S/c1-43(33-6-7-35(47)42-37(33)48)20-27-16-28(5-4-26(27)21-46)45-14-8-24(9-15-45)19-44-12-10-30(11-13-44)51-23-34-40-32-18-29(50-22-25-2-3-25)17-31(39)36(32)38(49)41-34/h4-5,16-18,21,24-25,30,33H,2-3,6-15,19-20,22-23H2,1H3,(H,40,41,49)(H,42,47,48)
InChIKeyYTOOPRIKIWGGBP-UHFFFAOYSA-N
XLogP4.51
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.90
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-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 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The IUPAC name of 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 174313673) is 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The canonical SMILES for 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is CN(Cc1cc(N2CCC(CN3CCC(SCc4nc5cc(OCC6CC6)cc(F)c5c(=O)[nH]4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The InChIKey is YTOOPRIKIWGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN6O5S/c1-43(33-6-7-35(47)42-37(33)48)20-27-16-28(5-4-26(27)21-46)45-14-8-24(9-15-45)19-44-12-10-30(11-13-44)51-23-34-40-32-18-29(50-22-25-2-3-25)17-31(39)36(32)38(49)41-34/h4-5,16-18,21,24-25,30,33H,2-3,6-15,19-20,22-23H2,1H3,(H,40,41,49)(H,42,47,48).
What are the key properties of 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 718.90 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 174313673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).