methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate

C33H34N6O4 — CID 141447990

IUPACmethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(N3CCN(c4ccccn4)C[C@@H]3C)cc2c1-c1ccc2c(cnn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H34N6O4/c1-21-20-37(29-8-6-7-13-34-29)14-15-38(21)24-17-26-27(35-19-24)11-10-25(31(40)42-5)30(26)22-9-12-28-23(16-22)18-36-39(28)32(41)43-33(2,3)4/h6-13,16-19,21H,14-15,20H2,1-5H3/t21-/m0/s1
InChIKeyHVANLMUMCCAXRM-NRFANRHFSA-N
MW578.67 g/mol
LogP5.93
Rot. Bonds4

About methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate

methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate (PubChem CID 141447990) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate
PubChem CID141447990
Molecular FormulaC33H34N6O4
Molecular Weight578.67 g/mol
Exact Mass578.26
IUPAC Namemethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(N3CCN(c4ccccn4)C[C@@H]3C)cc2c1-c1ccc2c(cnn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H34N6O4/c1-21-20-37(29-8-6-7-13-34-29)14-15-38(21)24-17-26-27(35-19-24)11-10-25(31(40)42-5)30(26)22-9-12-28-23(16-22)18-36-39(28)32(41)43-33(2,3)4/h6-13,16-19,21H,14-15,20H2,1-5H3/t21-/m0/s1
InChIKeyHVANLMUMCCAXRM-NRFANRHFSA-N
XLogP5.93
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate
CID 118732745
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 133359663
methyl 6-(6-(1-aminoethyl)pyridin-2-yl)-1-(6-methylpyridin-2-yl)-1H-indazole-4-carboxylate
CID 118663616
2-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}propan-2-ol
CID 118869205
Methyl 5-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}-1H-pyrrole-2-carboxylate
CID 118869297
Methyl 2-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]quinoline-6-carboxylate
CID 172458923
acetyloxymethyl (2Z)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4E)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate
CID 177372793
(S)-2-(1H-indazol-5-yl)-3-(2-methyl-4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 60198535
2-(1-ethyl-1H-indazol-5-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 70664763
3-(isopropyl(methyl)amino)-2-(1-methyl-1H-indazol-5-yl)quinoxaline-6-carboxylic acid
CID 70665276

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate?
The IUPAC name of methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate (CID 141447990) is methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate.
What is the SMILES notation for methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate?
The canonical SMILES for methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate is COC(=O)c1ccc2ncc(N3CCN(c4ccccn4)C[C@@H]3C)cc2c1-c1ccc2c(cnn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate?
The InChIKey is HVANLMUMCCAXRM-NRFANRHFSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-21-20-37(29-8-6-7-13-34-29)14-15-38(21)24-17-26-27(35-19-24)11-10-25(31(40)42-5)30(26)22-9-12-28-23(16-22)18-36-39(28)32(41)43-33(2,3)4/h6-13,16-19,21H,14-15,20H2,1-5H3/t21-/m0/s1.
What are the key properties of methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate?
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate is sourced from PubChem (CID 141447990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).