4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide

C41H43ClN8O7S — CID 163858249

About 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide

4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide (PubChem CID 163858249) has the molecular formula C41H43ClN8O7S and a molecular weight of 827.36 g/mol. Its IUPAC name is 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide
• PubChem CID: 163858249
• Molecular Formula: C41H43ClN8O7S
• Molecular Weight: 827.36 g/mol
• Exact Mass: 826.27
• IUPAC Name: 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)NCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1Cc1ccc(Cl)s1
• InChI: InChI=1S/C41H43ClN8O7S/c1-4-29-41(56)48(2)31-20-44-34(46-37(31)49(29)21-25-13-15-33(42)58-25)19-23-11-12-24(18-32(23)57-3)38(53)43-17-6-5-10-35(51)45-28-9-7-8-26-27(28)22-50(40(26)55)30-14-16-36(52)47-39(30)54/h7-9,11-13,15,18,20,29-30H,4-6,10,14,16-17,19,21-22H2,1-3H3,(H,43,53)(H,45,51)(H,47,52,54)/t29-,30?/m1/s1
• InChIKey: PAFVRPXCGKGTPK-IDCGIGBZSA-N
• XLogP: 4.85
• TPSA: 183.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.36
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide (CID 163858249) is 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)NCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1Cc1ccc(Cl)s1.

What is the InChIKey of 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide?

The InChIKey is PAFVRPXCGKGTPK-IDCGIGBZSA-N. The full InChI is InChI=1S/C41H43ClN8O7S/c1-4-29-41(56)48(2)31-20-44-34(46-37(31)49(29)21-25-13-15-33(42)58-25)19-23-11-12-24(18-32(23)57-3)38(53)43-17-6-5-10-35(51)45-28-9-7-8-26-27(28)22-50(40(26)55)30-14-16-36(52)47-39(30)54/h7-9,11-13,15,18,20,29-30H,4-6,10,14,16-17,19,21-22H2,1-3H3,(H,43,53)(H,45,51)(H,47,52,54)/t29-,30?/m1/s1.

What are the key properties of 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide?

4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide has a molecular weight of 827.36 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide is sourced from PubChem (CID 163858249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).