[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate

C61H84N7O12+ — CID 163732769

IUPAC[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate
SMILESC=CCC(C)(C)OC(=O)OCn1cc2cc(C[C@@H](CC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OC(C)(C)CC=C)c4=O)CC3)C(=O)N3CCN(C4CC[N+](C)(COC(=O)OC(C)(C)CC=C)CC4)CC3)cc(C)c2n1
InChIInChI=1S/C61H84N7O12/c1-12-23-59(5,6)78-56(72)75-40-66-39-48-36-44(34-43(4)53(48)62-66)35-47(54(70)65-30-28-63(29-31-65)49-21-32-68(11,33-22-49)42-77-58(74)80-61(9,10)25-14-3)38-52(69)64-26-19-45(20-27-64)50-37-46-17-15-16-18-51(46)67(55(50)71)41-76-57(73)79-60(7,8)24-13-2/h12-18,34,36-37,39,45,47,49H,1-3,19-33,35,38,40-42H2,4-11H3/q+1/t47-,49?,68?/m0/s1
InChIKeyDGBYJJGZWNLMKI-ZYFPHZFKSA-N
MW1107.38 g/mol
LogP9.76
Rot. Bonds22

About [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate

[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate (PubChem CID 163732769) has the molecular formula C61H84N7O12+ and a molecular weight of 1107.38 g/mol. Its IUPAC name is [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate.

Molecular Properties

Compound Name[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate
PubChem CID163732769
Molecular FormulaC61H84N7O12+
Molecular Weight1107.38 g/mol
Exact Mass1106.62
IUPAC Name[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate
SMILESC=CCC(C)(C)OC(=O)OCn1cc2cc(C[C@@H](CC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OC(C)(C)CC=C)c4=O)CC3)C(=O)N3CCN(C4CC[N+](C)(COC(=O)OC(C)(C)CC=C)CC4)CC3)cc(C)c2n1
InChIInChI=1S/C61H84N7O12/c1-12-23-59(5,6)78-56(72)75-40-66-39-48-36-44(34-43(4)53(48)62-66)35-47(54(70)65-30-28-63(29-31-65)49-21-32-68(11,33-22-49)42-77-58(74)80-61(9,10)25-14-3)38-52(69)64-26-19-45(20-27-64)50-37-46-17-15-16-18-51(46)67(55(50)71)41-76-57(73)79-60(7,8)24-13-2/h12-18,34,36-37,39,45,47,49H,1-3,19-33,35,38,40-42H2,4-11H3/q+1/t47-,49?,68?/m0/s1
InChIKeyDGBYJJGZWNLMKI-ZYFPHZFKSA-N
XLogP9.76
TPSA190.27 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.38
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[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
[3-[1-[(3S)-3-[[7-methyl-1-[(2-methyl-2-phenylpropanoyl)oxymethyl]indazol-5-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methyl-2-phenylpropanoate
CID 163439685
[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
[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
[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
[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
[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
[5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate
CID 163894817
[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-[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
[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
[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 pent-4-enyl carbonate
CID 166706942

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate?
The IUPAC name of [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate (CID 163732769) is [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate.
What is the SMILES notation for [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate?
The canonical SMILES for [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate is C=CCC(C)(C)OC(=O)OCn1cc2cc(C[C@@H](CC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OC(C)(C)CC=C)c4=O)CC3)C(=O)N3CCN(C4CC[N+](C)(COC(=O)OC(C)(C)CC=C)CC4)CC3)cc(C)c2n1.
What is the InChIKey of [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate?
The InChIKey is DGBYJJGZWNLMKI-ZYFPHZFKSA-N. The full InChI is InChI=1S/C61H84N7O12/c1-12-23-59(5,6)78-56(72)75-40-66-39-48-36-44(34-43(4)53(48)62-66)35-47(54(70)65-30-28-63(29-31-65)49-21-32-68(11,33-22-49)42-77-58(74)80-61(9,10)25-14-3)38-52(69)64-26-19-45(20-27-64)50-37-46-17-15-16-18-51(46)67(55(50)71)41-76-57(73)79-60(7,8)24-13-2/h12-18,34,36-37,39,45,47,49H,1-3,19-33,35,38,40-42H2,4-11H3/q+1/t47-,49?,68?/m0/s1.
What are the key properties of [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate?
[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate has a molecular weight of 1107.38 g/mol, XLogP of 9.76, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate is sourced from PubChem (CID 163732769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).