(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

C57H75ClN8O7 — CID 176988129

IUPAC(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
SMILESC/C(C(=O)O)=C(OCC=O)\C(Cl)=C(/C)c1cccc(NC2CCNC(C)(C)C2)c1.C=CNC(=O)C(CCC)N1C(=O)c2cccc3c(C4CCN(C5=CN6C=C(CC)N=CC6N=C5)CC4)ccc1c23.CC.CO
InChIInChI=1S/C32H36N6O2.C22H29ClN2O4.C2H6.CH4O/c1-4-8-28(31(39)33-6-3)38-27-12-11-24(25-9-7-10-26(30(25)27)32(38)40)21-13-15-36(16-14-21)23-17-35-29-18-34-22(5-2)19-37(29)20-23;1-14(19(23)20(29-11-10-26)15(2)21(27)28)16-6-5-7-17(12-16)25-18-8-9-24-22(3,4)13-18;2*1-2/h6-7,9-12,17-21,28-29H,3-5,8,13-16H2,1-2H3,(H,33,39);5-7,10,12,18,24-25H,8-9,11,13H2,1-4H3,(H,27,28);1-2H3;2H,1H3/b;19-14-,20-15-;;
InChIKeyZRVWJJRGTMWRNJ-CSTFPQATSA-N
MW1019.73 g/mol
LogP10.11
Rot. Bonds16

About (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

(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 (PubChem CID 176988129) has the molecular formula C57H75ClN8O7 and a molecular weight of 1019.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176988129
Molecular FormulaC57H75ClN8O7
Molecular Weight1019.73 g/mol
Exact Mass1018.54
IUPAC Name(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
SMILESC/C(C(=O)O)=C(OCC=O)\C(Cl)=C(/C)c1cccc(NC2CCNC(C)(C)C2)c1.C=CNC(=O)C(CCC)N1C(=O)c2cccc3c(C4CCN(C5=CN6C=C(CC)N=CC6N=C5)CC4)ccc1c23.CC.CO
InChIInChI=1S/C32H36N6O2.C22H29ClN2O4.C2H6.CH4O/c1-4-8-28(31(39)33-6-3)38-27-12-11-24(25-9-7-10-26(30(25)27)32(38)40)21-13-15-36(16-14-21)23-17-35-29-18-34-22(5-2)19-37(29)20-23;1-14(19(23)20(29-11-10-26)15(2)21(27)28)16-6-5-7-17(12-16)25-18-8-9-24-22(3,4)13-18;2*1-2/h6-7,9-12,17-21,28-29H,3-5,8,13-16H2,1-2H3,(H,33,39);5-7,10,12,18,24-25H,8-9,11,13H2,1-4H3,(H,27,28);1-2H3;2H,1H3/b;19-14-,20-15-;;
InChIKeyZRVWJJRGTMWRNJ-CSTFPQATSA-N
XLogP10.11
TPSA188.50 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.73
LogP ≤ 510.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
ethane;N-formyl-2-(2-oxo-6-piperidin-4-ylbenzo[cd]indol-1-yl)pentanamide
CID 167471306
2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
CID 176987918
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
2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
CID 176988111
(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
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C(=O)O)=C(OCC=O)\C(Cl)=C(/C)c1cccc(NC2CCNC(C)(C)C2)c1.C=CNC(=O)C(CCC)N1C(=O)c2cccc3c(C4CCN(C5=CN6C=C(CC)N=CC6N=C5)CC4)ccc1c23.CC.CO.
What is the InChIKey of (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?
The InChIKey is ZRVWJJRGTMWRNJ-CSTFPQATSA-N. The full InChI is InChI=1S/C32H36N6O2.C22H29ClN2O4.C2H6.CH4O/c1-4-8-28(31(39)33-6-3)38-27-12-11-24(25-9-7-10-26(30(25)27)32(38)40)21-13-15-36(16-14-21)23-17-35-29-18-34-22(5-2)19-37(29)20-23;1-14(19(23)20(29-11-10-26)15(2)21(27)28)16-6-5-7-17(12-16)25-18-8-9-24-22(3,4)13-18;2*1-2/h6-7,9-12,17-21,28-29H,3-5,8,13-16H2,1-2H3,(H,33,39);5-7,10,12,18,24-25H,8-9,11,13H2,1-4H3,(H,27,28);1-2H3;2H,1H3/b;19-14-,20-15-;;.
What are the key properties of (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?
(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 has a molecular weight of 1019.73 g/mol, XLogP of 10.11, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176988129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).