N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

C62H68F3N9O8 — CID 166112708

IUPACN-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#Cc1cccc2[nH]c(-c3ccccc3OC3(C(F)(F)F)CCN(C(=O)[C@H]4CC(=O)Nc5ccc(OCCNC(=O)C6CCC(C(=O)N7CCN(CC8CCN(c9ccc(C%10CCC(=O)NC%10=O)cc9)CC8)CC7)CC6)cc54)CC3)cc12
InChIInChI=1S/C62H68F3N9O8/c63-62(64,65)61(82-54-7-2-1-5-47(54)53-35-48-43(37-66)4-3-6-51(48)68-53)22-27-73(28-23-61)60(80)50-36-56(76)69-52-18-16-45(34-49(50)52)81-33-24-67-57(77)41-8-10-42(11-9-41)59(79)74-31-29-71(30-32-74)38-39-20-25-72(26-21-39)44-14-12-40(13-15-44)46-17-19-55(75)70-58(46)78/h1-7,12-16,18,34-35,39,41-42,46,50,68H,8-11,17,19-33,36,38H2,(H,67,77)(H,69,76)(H,70,75,78)/t41?,42?,46?,50-/m0/s1
InChIKeyRNWGZMCYKOITOF-MYOGMKPKSA-N
MW1124.27 g/mol
LogP8.02
Rot. Bonds14

About N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 166112708) has the molecular formula C62H68F3N9O8 and a molecular weight of 1124.27 g/mol. Its IUPAC name is N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID166112708
Molecular FormulaC62H68F3N9O8
Molecular Weight1124.27 g/mol
Exact Mass1123.51
IUPAC NameN-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#Cc1cccc2[nH]c(-c3ccccc3OC3(C(F)(F)F)CCN(C(=O)[C@H]4CC(=O)Nc5ccc(OCCNC(=O)C6CCC(C(=O)N7CCN(CC8CCN(c9ccc(C%10CCC(=O)NC%10=O)cc9)CC8)CC7)CC6)cc54)CC3)cc12
InChIInChI=1S/C62H68F3N9O8/c63-62(64,65)61(82-54-7-2-1-5-47(54)53-35-48-43(37-66)4-3-6-51(48)68-53)22-27-73(28-23-61)60(80)50-36-56(76)69-52-18-16-45(34-49(50)52)81-33-24-67-57(77)41-8-10-42(11-9-41)59(79)74-31-29-71(30-32-74)38-39-20-25-72(26-21-39)44-14-12-40(13-15-44)46-17-19-55(75)70-58(46)78/h1-7,12-16,18,34-35,39,41-42,46,50,68H,8-11,17,19-33,36,38H2,(H,67,77)(H,69,76)(H,70,75,78)/t41?,42?,46?,50-/m0/s1
InChIKeyRNWGZMCYKOITOF-MYOGMKPKSA-N
XLogP8.02
TPSA209.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.27
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 166112708) is N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is N#Cc1cccc2[nH]c(-c3ccccc3OC3(C(F)(F)F)CCN(C(=O)[C@H]4CC(=O)Nc5ccc(OCCNC(=O)C6CCC(C(=O)N7CCN(CC8CCN(c9ccc(C%10CCC(=O)NC%10=O)cc9)CC8)CC7)CC6)cc54)CC3)cc12.
What is the InChIKey of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is RNWGZMCYKOITOF-MYOGMKPKSA-N. The full InChI is InChI=1S/C62H68F3N9O8/c63-62(64,65)61(82-54-7-2-1-5-47(54)53-35-48-43(37-66)4-3-6-51(48)68-53)22-27-73(28-23-61)60(80)50-36-56(76)69-52-18-16-45(34-49(50)52)81-33-24-67-57(77)41-8-10-42(11-9-41)59(79)74-31-29-71(30-32-74)38-39-20-25-72(26-21-39)44-14-12-40(13-15-44)46-17-19-55(75)70-58(46)78/h1-7,12-16,18,34-35,39,41-42,46,50,68H,8-11,17,19-33,36,38H2,(H,67,77)(H,69,76)(H,70,75,78)/t41?,42?,46?,50-/m0/s1.
What are the key properties of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 1124.27 g/mol, XLogP of 8.02, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166112708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).