2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C48H46FN11O6S — CID 156506308

About 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156506308) has the molecular formula C48H46FN11O6S and a molecular weight of 924.03 g/mol. Its IUPAC name is 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156506308
• Molecular Formula: C48H46FN11O6S
• Molecular Weight: 924.03 g/mol
• Exact Mass: 923.33
• IUPAC Name: 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: N#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)N2CC3(C2)CN(c2ccc(-c4cc(F)c5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ncn6c4CCC6)C5)cc2)C3)CC1
• InChI: InChI=1S/C48H46FN11O6S/c49-36-20-30(19-34-35(36)23-60(44(34)64)42(43(63)54-45-51-12-17-67-45)41-38-2-1-13-56(38)28-52-41)29-3-5-32(6-4-29)57-24-47(25-57)26-58(27-47)40(62)21-48(66)10-15-55(16-11-48)37-8-7-33(18-31(37)22-50)59-14-9-39(61)53-46(59)65/h3-8,12,17-20,28,42,66H,1-2,9-11,13-16,21,23-27H2,(H,51,54,63)(H,53,61,65)
• InChIKey: KDPVZLQGCBCCHW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 200.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 156506308) is 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is N#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)N2CC3(C2)CN(c2ccc(-c4cc(F)c5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ncn6c4CCC6)C5)cc2)C3)CC1.

What is the InChIKey of 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is KDPVZLQGCBCCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46FN11O6S/c49-36-20-30(19-34-35(36)23-60(44(34)64)42(43(63)54-45-51-12-17-67-45)41-38-2-1-13-56(38)28-52-41)29-3-5-32(6-4-29)57-24-47(25-57)26-58(27-47)40(62)21-48(66)10-15-55(16-11-48)37-8-7-33(18-31(37)22-50)59-14-9-39(61)53-46(59)65/h3-8,12,17-20,28,42,66H,1-2,9-11,13-16,21,23-27H2,(H,51,54,63)(H,53,61,65).

What are the key properties of 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 924.03 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156506308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).