2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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

C48H48ClFN10O6S — CID 156505494

IUPAC2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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
SMILESO=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(Cl)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C48H48ClFN10O6S/c49-34-19-29(18-32-33(34)22-60(45(32)65)42(44(64)55-46-51-13-17-67-46)41-38-2-1-14-57(38)27-52-41)28-3-6-31(7-4-28)58-23-47(24-58)25-59(26-47)40(62)21-48(66)11-15-56(16-12-48)37-9-5-30(20-35(37)50)53-36-8-10-39(61)54-43(36)63/h3-7,9,13,17-20,27,36,42,53,66H,1-2,8,10-12,14-16,21-26H2,(H,51,55,64)(H,54,61,63)/t36-,42?/m0/s1
InChIKeyKESTYRPVACUHSV-VKPZIYMTSA-N
MW947.49 g/mol
LogP5.37
Rot. Bonds11

About 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 156505494) has the molecular formula C48H48ClFN10O6S and a molecular weight of 947.49 g/mol. Its IUPAC name is 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 Name2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 CID156505494
Molecular FormulaC48H48ClFN10O6S
Molecular Weight947.49 g/mol
Exact Mass946.32
IUPAC Name2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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
SMILESO=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(Cl)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C48H48ClFN10O6S/c49-34-19-29(18-32-33(34)22-60(45(32)65)42(44(64)55-46-51-13-17-67-46)41-38-2-1-14-57(38)27-52-41)28-3-6-31(7-4-28)58-23-47(24-58)25-59(26-47)40(62)21-48(66)11-15-56(16-12-48)37-9-5-30(20-35(37)50)53-36-8-10-39(61)54-43(36)63/h3-7,9,13,17-20,27,36,42,53,66H,1-2,8,10-12,14-16,21-26H2,(H,51,55,64)(H,54,61,63)/t36-,42?/m0/s1
InChIKeyKESTYRPVACUHSV-VKPZIYMTSA-N
XLogP5.37
TPSA185.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.49
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 156505494) is 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 O=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(Cl)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 KESTYRPVACUHSV-VKPZIYMTSA-N. The full InChI is InChI=1S/C48H48ClFN10O6S/c49-34-19-29(18-32-33(34)22-60(45(32)65)42(44(64)55-46-51-13-17-67-46)41-38-2-1-14-57(38)27-52-41)28-3-6-31(7-4-28)58-23-47(24-58)25-59(26-47)40(62)21-48(66)11-15-56(16-12-48)37-9-5-30(20-35(37)50)53-36-8-10-39(61)54-43(36)63/h3-7,9,13,17-20,27,36,42,53,66H,1-2,8,10-12,14-16,21-26H2,(H,51,55,64)(H,54,61,63)/t36-,42?/m0/s1.
What are the key properties of 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 947.49 g/mol, XLogP of 5.37, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-[4-[2-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-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 156505494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).