N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide

C51H59FN10O5S — CID 172513869

IUPACN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)C5CC56CCN(c5ccc(CN7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)cc5F)CC6)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C51H59FN10O5S/c1-32-46(53)51(31-67-32)13-17-61(18-14-51)43-27-55-45(28-54-43)68-37-4-2-3-35(25-37)56-47(64)39-26-50(39)11-15-60(16-12-50)41-8-5-33(23-40(41)52)29-58-19-21-59(22-20-58)36-6-7-38-34(24-36)30-62(49(38)66)42-9-10-44(63)57-48(42)65/h2-8,23-25,27-28,32,39,42,46H,9-22,26,29-31,53H2,1H3,(H,56,64)(H,57,63,65)/t32-,39?,42?,46+/m0/s1
InChIKeyCZPNYKQEIHOIHK-QEWVSJGOSA-N
MW943.16 g/mol
LogP5.43
Rot. Bonds10

About N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 172513869) has the molecular formula C51H59FN10O5S and a molecular weight of 943.16 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID172513869
Molecular FormulaC51H59FN10O5S
Molecular Weight943.16 g/mol
Exact Mass942.44
IUPAC NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)C5CC56CCN(c5ccc(CN7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)cc5F)CC6)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C51H59FN10O5S/c1-32-46(53)51(31-67-32)13-17-61(18-14-51)43-27-55-45(28-54-43)68-37-4-2-3-35(25-37)56-47(64)39-26-50(39)11-15-60(16-12-50)41-8-5-33(23-40(41)52)29-58-19-21-59(22-20-58)36-6-7-38-34(24-36)30-62(49(38)66)42-9-10-44(63)57-48(42)65/h2-8,23-25,27-28,32,39,42,46H,9-22,26,29-31,53H2,1H3,(H,56,64)(H,57,63,65)/t32-,39?,42?,46+/m0/s1
InChIKeyCZPNYKQEIHOIHK-QEWVSJGOSA-N
XLogP5.43
TPSA169.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 172513869) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)C5CC56CCN(c5ccc(CN7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)cc5F)CC6)c4)cn3)CC2)[C@@H]1N.
What is the InChIKey of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is CZPNYKQEIHOIHK-QEWVSJGOSA-N. The full InChI is InChI=1S/C51H59FN10O5S/c1-32-46(53)51(31-67-32)13-17-61(18-14-51)43-27-55-45(28-54-43)68-37-4-2-3-35(25-37)56-47(64)39-26-50(39)11-15-60(16-12-50)41-8-5-33(23-40(41)52)29-58-19-21-59(22-20-58)36-6-7-38-34(24-36)30-62(49(38)66)42-9-10-44(63)57-48(42)65/h2-8,23-25,27-28,32,39,42,46H,9-22,26,29-31,53H2,1H3,(H,56,64)(H,57,63,65)/t32-,39?,42?,46+/m0/s1.
What are the key properties of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 943.16 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172513869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).