(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine

C57H76ClN7O9 — CID 176987965

IUPAC(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine
SMILESC/C(C(=O)O)=C(OCC=O)\C(Cl)=C(/C)c1cccc(NC2CCN(C)C(C)(C)C2)c1.C=CCCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5cc6cnc(CC)cn6c5)CC4)ccc1c23.CNC.CO.OO
InChIInChI=1S/C31H32N4O2.C23H31ClN2O4.C2H7N.CH4O.H2O2/c1-3-5-7-23(20-36)35-29-11-10-26(27-8-6-9-28(30(27)29)31(35)37)21-12-14-33(15-13-21)25-16-24-17-32-22(4-2)18-34(24)19-25;1-15(20(24)21(30-12-11-27)16(2)22(28)29)17-7-6-8-18(13-17)25-19-9-10-26(5)23(3,4)14-19;1-3-2;2*1-2/h3,6,8-11,16-21,23H,1,4-5,7,12-15H2,2H3;6-8,11,13,19,25H,9-10,12,14H2,1-5H3,(H,28,29);3H,1-2H3;2H,1H3;1-2H/b;20-15-,21-16-;;;
InChIKeyBRIWXKIGROOSRN-WDTKHWBWSA-N
MW1038.73 g/mol
LogP9.90
Rot. Bonds16

About (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine

(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine (PubChem CID 176987965) has the molecular formula C57H76ClN7O9 and a molecular weight of 1038.73 g/mol. Its IUPAC name is (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine.

Molecular Properties

Compound Name(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine
PubChem CID176987965
Molecular FormulaC57H76ClN7O9
Molecular Weight1038.73 g/mol
Exact Mass1037.54
IUPAC Name(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine
SMILESC/C(C(=O)O)=C(OCC=O)\C(Cl)=C(/C)c1cccc(NC2CCN(C)C(C)(C)C2)c1.C=CCCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5cc6cnc(CC)cn6c5)CC4)ccc1c23.CNC.CO.OO
InChIInChI=1S/C31H32N4O2.C23H31ClN2O4.C2H7N.CH4O.H2O2/c1-3-5-7-23(20-36)35-29-11-10-26(27-8-6-9-28(30(27)29)31(35)37)21-12-14-33(15-13-21)25-16-24-17-32-22(4-2)18-34(24)19-25;1-15(20(24)21(30-12-11-27)16(2)22(28)29)17-7-6-8-18(13-17)25-19-9-10-26(5)23(3,4)14-19;1-3-2;2*1-2/h3,6,8-11,16-21,23H,1,4-5,7,12-15H2,2H3;6-8,11,13,19,25H,9-10,12,14H2,1-5H3,(H,28,29);3H,1-2H3;2H,1H3;1-2H/b;20-15-,21-16-;;;
InChIKeyBRIWXKIGROOSRN-WDTKHWBWSA-N
XLogP9.90
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001038.73
LogP ≤ 59.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine with MolForge

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Related Compounds

(2Z,4Z)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]-2-methyl-3-(2-oxoethoxy)hexa-2,4-dienoic acid;ethane;N-ethenyl-2-[6-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]pentanamide;methanol
CID 176988129
2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
CID 176988246
4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
CID 176987892
4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
CID 176987773
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 177123860
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[7-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-c][1,2,4]triazin-3-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 177123949
2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide
CID 176988291
(2Z,4Z)-5-[3-(6-azadispiro[4.1.47.35]tetradecan-13-ylamino)phenyl]-4-fluoro-2-methyl-3-(2-oxoethoxy)hexa-2,4-dienal;ethane;N-(3-ethylphenyl)-4-[4-[[1-[fluoro(methyl)amino]-1,5-dioxopentan-2-yl]-formylamino]-5-methylnaphthalen-1-yl]piperidine-1-carboxamide;methanol
CID 176987804
4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide
CID 176988311
2-[4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfinyl]piperidin-4-yl]amino]-2-fluorophenyl]-2-formylthiophen-3-yl]oxyacetic acid
CID 176987724
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 177123650
4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol
CID 176988078

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine?
The IUPAC name of (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine (CID 176987965) is (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine.
What is the SMILES notation for (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine?
The canonical SMILES for (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine is C/C(C(=O)O)=C(OCC=O)\C(Cl)=C(/C)c1cccc(NC2CCN(C)C(C)(C)C2)c1.C=CCCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5cc6cnc(CC)cn6c5)CC4)ccc1c23.CNC.CO.OO.
What is the InChIKey of (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine?
The InChIKey is BRIWXKIGROOSRN-WDTKHWBWSA-N. The full InChI is InChI=1S/C31H32N4O2.C23H31ClN2O4.C2H7N.CH4O.H2O2/c1-3-5-7-23(20-36)35-29-11-10-26(27-8-6-9-28(30(27)29)31(35)37)21-12-14-33(15-13-21)25-16-24-17-32-22(4-2)18-34(24)19-25;1-15(20(24)21(30-12-11-27)16(2)22(28)29)17-7-6-8-18(13-17)25-19-9-10-26(5)23(3,4)14-19;1-3-2;2*1-2/h3,6,8-11,16-21,23H,1,4-5,7,12-15H2,2H3;6-8,11,13,19,25H,9-10,12,14H2,1-5H3,(H,28,29);3H,1-2H3;2H,1H3;1-2H/b;20-15-,21-16-;;;.
What are the key properties of (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine?
(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine has a molecular weight of 1038.73 g/mol, XLogP of 9.90, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine is sourced from PubChem (CID 176987965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).