[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate

C57H86N8O5 — CID 156767342

IUPAC[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
InChIInChI=1S/C57H86N8O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-53(66)70-43-65-42-48-39-45(38-44(2)54(48)60-65)40-52(56(68)63-36-34-62(35-37-63)49-28-30-61(3)31-29-49)59-57(69)64-32-26-46(27-33-64)50-41-47-23-21-22-24-51(47)58-55(50)67/h21-24,38-39,41-42,46,49,52H,4-20,25-37,40,43H2,1-3H3,(H,58,67)(H,59,69)
InChIKeyLYBGEAPNPMGTNZ-UHFFFAOYSA-N
MW963.37 g/mol
LogP10.47
Rot. Bonds26

About [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate (PubChem CID 156767342) has the molecular formula C57H86N8O5 and a molecular weight of 963.37 g/mol. Its IUPAC name is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate.

Molecular Properties

Compound Name[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate
PubChem CID156767342
Molecular FormulaC57H86N8O5
Molecular Weight963.37 g/mol
Exact Mass962.67
IUPAC Name[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
InChIInChI=1S/C57H86N8O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-53(66)70-43-65-42-48-39-45(38-44(2)54(48)60-65)40-52(56(68)63-36-34-62(35-37-63)49-28-30-61(3)31-29-49)59-57(69)64-32-26-46(27-33-64)50-41-47-23-21-22-24-51(47)58-55(50)67/h21-24,38-39,41-42,46,49,52H,4-20,25-37,40,43H2,1-3H3,(H,58,67)(H,59,69)
InChIKeyLYBGEAPNPMGTNZ-UHFFFAOYSA-N
XLogP10.47
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.37
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate with MolForge

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Related Compounds

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
CID 166707009
[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl N,N-dihexylcarbamate
CID 156901479
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate
CID 166707003
[5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate
CID 156901490
chloromethyl hexadecanoate;(2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butane-1,4-dione;[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl hexadecanoate;2,2,2-trifluoroacetic acid
CID 163805500
[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
CID 156901487
[3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate
CID 166707042
[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl decanoate
CID 166706901
[5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate
CID 166707126
[5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate
CID 156767353
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate
CID 166706985
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 166706902

Frequently Asked Questions

What is the IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate?
The IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate (CID 156767342) is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate.
What is the SMILES notation for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate?
The canonical SMILES for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.
What is the InChIKey of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate?
The InChIKey is LYBGEAPNPMGTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H86N8O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-53(66)70-43-65-42-48-39-45(38-44(2)54(48)60-65)40-52(56(68)63-36-34-62(35-37-63)49-28-30-61(3)31-29-49)59-57(69)64-32-26-46(27-33-64)50-41-47-23-21-22-24-51(47)58-55(50)67/h21-24,38-39,41-42,46,49,52H,4-20,25-37,40,43H2,1-3H3,(H,58,67)(H,59,69).
What are the key properties of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate?
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate has a molecular weight of 963.37 g/mol, XLogP of 10.47, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate is sourced from PubChem (CID 156767342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).