[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

C59H71N7O7 — CID 163439685

IUPAC[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
SMILESCc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4n(COC(=O)C(C)(C)c4ccccc4)c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cnn(COC(=O)C(C)(C)c3ccccc3)c12
InChIInChI=1S/C59H71N7O7/c1-41-33-42(35-46-38-60-66(53(41)46)40-73-57(71)59(4,5)48-18-11-8-12-19-48)34-45(54(68)64-31-29-62(30-32-64)49-23-25-61(6)26-24-49)37-52(67)63-27-21-43(22-28-63)50-36-44-15-13-14-20-51(44)65(55(50)69)39-72-56(70)58(2,3)47-16-9-7-10-17-47/h7-20,33,35-36,38,43,45,49H,21-32,34,37,39-40H2,1-6H3/t45-/m0/s1
InChIKeyFTMYPGVZUZZVHD-GWHBCOKCSA-N
MW990.26 g/mol
LogP7.81
Rot. Bonds15

About [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

[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 (PubChem CID 163439685) has the molecular formula C59H71N7O7 and a molecular weight of 990.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163439685
Molecular FormulaC59H71N7O7
Molecular Weight990.26 g/mol
Exact Mass989.54
IUPAC Name[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
SMILESCc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4n(COC(=O)C(C)(C)c4ccccc4)c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cnn(COC(=O)C(C)(C)c3ccccc3)c12
InChIInChI=1S/C59H71N7O7/c1-41-33-42(35-46-38-60-66(53(41)46)40-73-57(71)59(4,5)48-18-11-8-12-19-48)34-45(54(68)64-31-29-62(30-32-64)49-23-25-61(6)26-24-49)37-52(67)63-27-21-43(22-28-63)50-36-44-15-13-14-20-51(44)65(55(50)69)39-72-56(70)58(2,3)47-16-9-7-10-17-47/h7-20,33,35-36,38,43,45,49H,21-32,34,37,39-40H2,1-6H3/t45-/m0/s1
InChIKeyFTMYPGVZUZZVHD-GWHBCOKCSA-N
XLogP7.81
TPSA139.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.26
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

[3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate
CID 156767319
[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
[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate
CID 166904409
[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
[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-1-(2-methylhexanoyl)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 2-methylhexanoate
CID 166706982
[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
[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
[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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4n(COC(=O)C(C)(C)c4ccccc4)c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cnn(COC(=O)C(C)(C)c3ccccc3)c12.
What is the InChIKey of [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?
The InChIKey is FTMYPGVZUZZVHD-GWHBCOKCSA-N. The full InChI is InChI=1S/C59H71N7O7/c1-41-33-42(35-46-38-60-66(53(41)46)40-73-57(71)59(4,5)48-18-11-8-12-19-48)34-45(54(68)64-31-29-62(30-32-64)49-23-25-61(6)26-24-49)37-52(67)63-27-21-43(22-28-63)50-36-44-15-13-14-20-51(44)65(55(50)69)39-72-56(70)58(2,3)47-16-9-7-10-17-47/h7-20,33,35-36,38,43,45,49H,21-32,34,37,39-40H2,1-6H3/t45-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 990.26 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163439685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).