4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide

C61H70ClN9O9S — CID 168752429

IUPAC4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1(Oc2ccccc2-c2nc3cccc(Cl)c3s2)CCN(C(=O)[C@H]2CC(=O)Nc3ccc(OCCNC(=O)C4CCC(C(=O)N5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc32)CC1
InChIInChI=1S/C61H70ClN9O9S/c1-63-60(78)61(80-51-8-3-2-5-45(51)57-66-50-7-4-6-48(62)54(50)81-57)23-28-70(29-24-61)59(77)47-36-53(73)65-49-19-17-43(35-46(47)49)79-34-25-64-55(74)40-9-11-41(12-10-40)58(76)71-32-30-68(31-33-71)37-38-21-26-69(27-22-38)42-15-13-39(14-16-42)44-18-20-52(72)67-56(44)75/h2-8,13-17,19,35,38,40-41,44,47H,9-12,18,20-34,36-37H2,1H3,(H,63,78)(H,64,74)(H,65,73)(H,67,72,75)/t40?,41?,44?,47-/m0/s1
InChIKeyYSEKCRYNXSRTHU-NDSIROMISA-N
MW1140.80 g/mol
LogP7.11
Rot. Bonds15

About 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide

4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide (PubChem CID 168752429) has the molecular formula C61H70ClN9O9S and a molecular weight of 1140.80 g/mol. Its IUPAC name is 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide
PubChem CID168752429
Molecular FormulaC61H70ClN9O9S
Molecular Weight1140.80 g/mol
Exact Mass1139.47
IUPAC Name4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1(Oc2ccccc2-c2nc3cccc(Cl)c3s2)CCN(C(=O)[C@H]2CC(=O)Nc3ccc(OCCNC(=O)C4CCC(C(=O)N5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc32)CC1
InChIInChI=1S/C61H70ClN9O9S/c1-63-60(78)61(80-51-8-3-2-5-45(51)57-66-50-7-4-6-48(62)54(50)81-57)23-28-70(29-24-61)59(77)47-36-53(73)65-49-19-17-43(35-46(47)49)79-34-25-64-55(74)40-9-11-41(12-10-40)58(76)71-32-30-68(31-33-71)37-38-21-26-69(27-22-38)42-15-13-39(14-16-42)44-18-20-52(72)67-56(44)75/h2-8,13-17,19,35,38,40-41,44,47H,9-12,18,20-34,36-37H2,1H3,(H,63,78)(H,64,74)(H,65,73)(H,67,72,75)/t40?,41?,44?,47-/m0/s1
InChIKeyYSEKCRYNXSRTHU-NDSIROMISA-N
XLogP7.11
TPSA211.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.80
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide (CID 168752429) is 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1(Oc2ccccc2-c2nc3cccc(Cl)c3s2)CCN(C(=O)[C@H]2CC(=O)Nc3ccc(OCCNC(=O)C4CCC(C(=O)N5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc32)CC1.
What is the InChIKey of 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is YSEKCRYNXSRTHU-NDSIROMISA-N. The full InChI is InChI=1S/C61H70ClN9O9S/c1-63-60(78)61(80-51-8-3-2-5-45(51)57-66-50-7-4-6-48(62)54(50)81-57)23-28-70(29-24-61)59(77)47-36-53(73)65-49-19-17-43(35-46(47)49)79-34-25-64-55(74)40-9-11-41(12-10-40)58(76)71-32-30-68(31-33-71)37-38-21-26-69(27-22-38)42-15-13-39(14-16-42)44-18-20-52(72)67-56(44)75/h2-8,13-17,19,35,38,40-41,44,47H,9-12,18,20-34,36-37H2,1H3,(H,63,78)(H,64,74)(H,65,73)(H,67,72,75)/t40?,41?,44?,47-/m0/s1.
What are the key properties of 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide?
4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 1140.80 g/mol, XLogP of 7.11, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-chloro-1,3-benzothiazol-2-yl)phenoxy]-1-[(4S)-6-[2-[[4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]amino]ethoxy]-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 168752429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).