3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C44H60ClN11O3S — CID 168752384

IUPAC3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NCC4CCC(C(=O)N5CCN(CC6CCN(c7cncc(C8CCC(=O)NC8=O)c7)CC6)CC5)CC4)c3Cl)c(N)n2)CC1
InChIInChI=1S/C44H60ClN11O3S/c1-44(47)13-17-55(18-14-44)37-27-50-42(40(46)51-37)60-36-4-2-3-35(39(36)45)49-24-29-5-7-31(8-6-29)43(59)56-21-19-53(20-22-56)28-30-11-15-54(16-12-30)33-23-32(25-48-26-33)34-9-10-38(57)52-41(34)58/h2-4,23,25-27,29-31,34,49H,5-22,24,28,47H2,1H3,(H2,46,51)(H,52,57,58)
InChIKeyDYOYRKUFQISFSM-UHFFFAOYSA-N
MW858.56 g/mol
LogP5.38
Rot. Bonds11

About 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168752384) has the molecular formula C44H60ClN11O3S and a molecular weight of 858.56 g/mol. Its IUPAC name is 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168752384
Molecular FormulaC44H60ClN11O3S
Molecular Weight858.56 g/mol
Exact Mass857.43
IUPAC Name3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NCC4CCC(C(=O)N5CCN(CC6CCN(c7cncc(C8CCC(=O)NC8=O)c7)CC6)CC5)CC4)c3Cl)c(N)n2)CC1
InChIInChI=1S/C44H60ClN11O3S/c1-44(47)13-17-55(18-14-44)37-27-50-42(40(46)51-37)60-36-4-2-3-35(39(36)45)49-24-29-5-7-31(8-6-29)43(59)56-21-19-53(20-22-56)28-30-11-15-54(16-12-30)33-23-32(25-48-26-33)34-9-10-38(57)52-41(34)58/h2-4,23,25-27,29-31,34,49H,5-22,24,28,47H2,1H3,(H2,46,51)(H,52,57,58)
InChIKeyDYOYRKUFQISFSM-UHFFFAOYSA-N
XLogP5.38
TPSA178.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.56
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168752384) is 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC1(N)CCN(c2cnc(Sc3cccc(NCC4CCC(C(=O)N5CCN(CC6CCN(c7cncc(C8CCC(=O)NC8=O)c7)CC6)CC5)CC4)c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is DYOYRKUFQISFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60ClN11O3S/c1-44(47)13-17-55(18-14-44)37-27-50-42(40(46)51-37)60-36-4-2-3-35(39(36)45)49-24-29-5-7-31(8-6-29)43(59)56-21-19-53(20-22-56)28-30-11-15-54(16-12-30)33-23-32(25-48-26-33)34-9-10-38(57)52-41(34)58/h2-4,23,25-27,29-31,34,49H,5-22,24,28,47H2,1H3,(H2,46,51)(H,52,57,58).
What are the key properties of 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 858.56 g/mol, XLogP of 5.38, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168752384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).