N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

C51H67FN8O5 — CID 154675506

IUPACN-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C51H67FN8O5/c1-35-11-10-12-44(52)42(35)32-57-33-43(46(34-57)55(2)3)36-13-15-38(16-14-36)59-29-27-56(28-30-59)24-9-7-5-4-6-8-23-53-48(62)37-21-25-58(26-22-37)39-17-18-40-41(31-39)51(65)60(50(40)64)45-19-20-47(61)54-49(45)63/h10-18,31,37,43,45-46H,4-9,19-30,32-34H2,1-3H3,(H,53,62)(H,54,61,63)/t43-,45?,46+/m1/s1
InChIKeyGLOZDTRMNULGSS-JWXSUEEHSA-N
MW891.15 g/mol
LogP5.56
Rot. Bonds17

About N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (PubChem CID 154675506) has the molecular formula C51H67FN8O5 and a molecular weight of 891.15 g/mol. Its IUPAC name is N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
PubChem CID154675506
Molecular FormulaC51H67FN8O5
Molecular Weight891.15 g/mol
Exact Mass890.52
IUPAC NameN-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C51H67FN8O5/c1-35-11-10-12-44(52)42(35)32-57-33-43(46(34-57)55(2)3)36-13-15-38(16-14-36)59-29-27-56(28-30-59)24-9-7-5-4-6-8-23-53-48(62)37-21-25-58(26-22-37)39-17-18-40-41(31-39)51(65)60(50(40)64)45-19-20-47(61)54-49(45)63/h10-18,31,37,43,45-46H,4-9,19-30,32-34H2,1-3H3,(H,53,62)(H,54,61,63)/t43-,45?,46+/m1/s1
InChIKeyGLOZDTRMNULGSS-JWXSUEEHSA-N
XLogP5.56
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 55.56
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-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (CID 154675506) is N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCCCNC(=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-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The InChIKey is GLOZDTRMNULGSS-JWXSUEEHSA-N. The full InChI is InChI=1S/C51H67FN8O5/c1-35-11-10-12-44(52)42(35)32-57-33-43(46(34-57)55(2)3)36-13-15-38(16-14-36)59-29-27-56(28-30-59)24-9-7-5-4-6-8-23-53-48(62)37-21-25-58(26-22-37)39-17-18-40-41(31-39)51(65)60(50(40)64)45-19-20-47(61)54-49(45)63/h10-18,31,37,43,45-46H,4-9,19-30,32-34H2,1-3H3,(H,53,62)(H,54,61,63)/t43-,45?,46+/m1/s1.
What are the key properties of N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide has a molecular weight of 891.15 g/mol, XLogP of 5.56, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]octyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154675506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).