N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

C49H63FN8O5 — CID 154675578

IUPACN-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C49H63FN8O5/c1-33-9-8-10-42(50)40(33)30-55-31-41(44(32-55)53(2)3)34-11-13-36(14-12-34)57-27-25-54(26-28-57)22-7-5-4-6-21-51-46(60)35-19-23-56(24-20-35)37-15-16-38-39(29-37)49(63)58(48(38)62)43-17-18-45(59)52-47(43)61/h8-16,29,35,41,43-44H,4-7,17-28,30-32H2,1-3H3,(H,51,60)(H,52,59,61)/t41-,43?,44+/m1/s1
InChIKeyGTOAJRRTOMXCSE-GGMOLHGKSA-N
MW863.09 g/mol
LogP4.78
Rot. Bonds15

About N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (PubChem CID 154675578) has the molecular formula C49H63FN8O5 and a molecular weight of 863.09 g/mol. Its IUPAC name is N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
PubChem CID154675578
Molecular FormulaC49H63FN8O5
Molecular Weight863.09 g/mol
Exact Mass862.49
IUPAC NameN-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C49H63FN8O5/c1-33-9-8-10-42(50)40(33)30-55-31-41(44(32-55)53(2)3)34-11-13-36(14-12-34)57-27-25-54(26-28-57)22-7-5-4-6-21-51-46(60)35-19-23-56(24-20-35)37-15-16-38-39(29-37)49(63)58(48(38)62)43-17-18-45(59)52-47(43)61/h8-16,29,35,41,43-44H,4-7,17-28,30-32H2,1-3H3,(H,51,60)(H,52,59,61)/t41-,43?,44+/m1/s1
InChIKeyGTOAJRRTOMXCSE-GGMOLHGKSA-N
XLogP4.78
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.09
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

WDR5 degrader MS40
CID 153380106
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 25102444
CID 155518427
CID 155518427
CID 155544614
CID 155544614
3-[7-[[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156019781
N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide
CID 162644926
HD-Tac7
CID 162652027
HD-Tac4
CID 162656162
HD-Tac1
CID 162656750
HD-Tac3
CID 162657608
HD-Tac2
CID 162660382
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
CID 162661511

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (CID 154675578) is N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.
What is the InChIKey of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The InChIKey is GTOAJRRTOMXCSE-GGMOLHGKSA-N. The full InChI is InChI=1S/C49H63FN8O5/c1-33-9-8-10-42(50)40(33)30-55-31-41(44(32-55)53(2)3)34-11-13-36(14-12-34)57-27-25-54(26-28-57)22-7-5-4-6-21-51-46(60)35-19-23-56(24-20-35)37-15-16-38-39(29-37)49(63)58(48(38)62)43-17-18-45(59)52-47(43)61/h8-16,29,35,41,43-44H,4-7,17-28,30-32H2,1-3H3,(H,51,60)(H,52,59,61)/t41-,43?,44+/m1/s1.
What are the key properties of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide has a molecular weight of 863.09 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154675578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).