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

C109H159ClF3N15O12 — CID 163805500

IUPACchloromethyl 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
SMILESCCCCCCCCCCCCCCCC(=O)OCCl.CCCCCCCCCCCCCCCC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.Cc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C53H78N8O5.C37H47N7O3.C17H33ClO2.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-49(62)66-39-61-38-44-35-41(34-40(2)50(44)56-61)36-48(52(64)59-32-30-58(31-33-59)45-24-26-57(3)27-25-45)55-53(65)60-28-22-42(23-29-60)46-37-43-19-17-18-20-47(43)54-51(46)63;1-25-19-26(21-30-24-38-40-35(25)30)20-29(37(47)44-17-15-42(16-18-44)31-9-11-41(2)12-10-31)23-34(45)43-13-7-27(8-14-43)32-22-28-5-3-4-6-33(28)39-36(32)46;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)20-16-18;3-2(4,5)1(6)7/h17-20,34-35,37-38,42,45,48H,4-16,21-33,36,39H2,1-3H3,(H,54,63)(H,55,65);3-6,19,21-22,24,27,29,31H,7-18,20,23H2,1-2H3,(H,38,40)(H,39,46);2-16H2,1H3;(H,6,7)/t48-;29-;;/m10../s1
InChIKeyGRLAWLWABANCBJ-ZYIUGUOBSA-N
MW1964.01 g/mol
LogP19.65
Rot. Bonds44

About 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

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 (PubChem CID 163805500) has the molecular formula C109H159ClF3N15O12 and a molecular weight of 1964.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloromethyl 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
PubChem CID163805500
Molecular FormulaC109H159ClF3N15O12
Molecular Weight1964.01 g/mol
Exact Mass1962.19
IUPAC Namechloromethyl 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
SMILESCCCCCCCCCCCCCCCC(=O)OCCl.CCCCCCCCCCCCCCCC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.Cc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C53H78N8O5.C37H47N7O3.C17H33ClO2.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-49(62)66-39-61-38-44-35-41(34-40(2)50(44)56-61)36-48(52(64)59-32-30-58(31-33-59)45-24-26-57(3)27-25-45)55-53(65)60-28-22-42(23-29-60)46-37-43-19-17-18-20-47(43)54-51(46)63;1-25-19-26(21-30-24-38-40-35(25)30)20-29(37(47)44-17-15-42(16-18-44)31-9-11-41(2)12-10-31)23-34(45)43-13-7-27(8-14-43)32-22-28-5-3-4-6-33(28)39-36(32)46;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)20-16-18;3-2(4,5)1(6)7/h17-20,34-35,37-38,42,45,48H,4-16,21-33,36,39H2,1-3H3,(H,54,63)(H,55,65);3-6,19,21-22,24,27,29,31H,7-18,20,23H2,1-2H3,(H,38,40)(H,39,46);2-16H2,1H3;(H,6,7)/t48-;29-;;/m10../s1
InChIKeyGRLAWLWABANCBJ-ZYIUGUOBSA-N
XLogP19.65
TPSA308.35 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.01
LogP ≤ 519.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 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 icosanoate
CID 156767342
[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
[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
[3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate
CID 163875870
[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
[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
[1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate
CID 166707105
[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
[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
[7-methyl-5-[(2R)-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;[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 163591413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)OCCl.CCCCCCCCCCCCCCCC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.Cc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GRLAWLWABANCBJ-ZYIUGUOBSA-N. The full InChI is InChI=1S/C53H78N8O5.C37H47N7O3.C17H33ClO2.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-49(62)66-39-61-38-44-35-41(34-40(2)50(44)56-61)36-48(52(64)59-32-30-58(31-33-59)45-24-26-57(3)27-25-45)55-53(65)60-28-22-42(23-29-60)46-37-43-19-17-18-20-47(43)54-51(46)63;1-25-19-26(21-30-24-38-40-35(25)30)20-29(37(47)44-17-15-42(16-18-44)31-9-11-41(2)12-10-31)23-34(45)43-13-7-27(8-14-43)32-22-28-5-3-4-6-33(28)39-36(32)46;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)20-16-18;3-2(4,5)1(6)7/h17-20,34-35,37-38,42,45,48H,4-16,21-33,36,39H2,1-3H3,(H,54,63)(H,55,65);3-6,19,21-22,24,27,29,31H,7-18,20,23H2,1-2H3,(H,38,40)(H,39,46);2-16H2,1H3;(H,6,7)/t48-;29-;;/m10../s1.
What are the key properties of 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?
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 has a molecular weight of 1964.01 g/mol, XLogP of 19.65, 44 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163805500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).