5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine

C59H77ClN6O8S2 — CID 176987838

IUPAC5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine
SMILESC/C=C\CCC(C=O)N(C)c1ccc(C2C3CCC2CN(c2nc4cc(CSN5CCC(Nc6cccc(-c7sc(C)c(OCC=O)c7Cl)c6)CC5(C)C)ccc4o2)C3)c2cccc(C=O)c12.C=O.CNC.CO.CO
InChIInChI=1S/C54H60ClN5O5S2.C2H7N.2CH4O.CH2O/c1-6-7-8-14-42(32-63)58(5)46-20-19-44(43-15-10-12-39(31-62)49(43)46)48-37-17-18-38(48)30-59(29-37)53-57-45-26-35(16-21-47(45)65-53)33-66-60-23-22-41(28-54(60,3)4)56-40-13-9-11-36(27-40)52-50(55)51(34(2)67-52)64-25-24-61;1-3-2;3*1-2/h6-7,9-13,15-16,19-21,24,26-27,31-32,37-38,41-42,48,56H,8,14,17-18,22-23,25,28-30,33H2,1-5H3;3H,1-2H3;2*2H,1H3;1H2/b7-6-;;;;
InChIKeySCZILIQHHYVFIU-VSJPESBJSA-N
MW1097.89 g/mol
LogP11.42
Rot. Bonds18

About 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine

5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine (PubChem CID 176987838) has the molecular formula C59H77ClN6O8S2 and a molecular weight of 1097.89 g/mol. Its IUPAC name is 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine.

Molecular Properties

Compound Name5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine
PubChem CID176987838
Molecular FormulaC59H77ClN6O8S2
Molecular Weight1097.89 g/mol
Exact Mass1096.49
IUPAC Name5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine
SMILESC/C=C\CCC(C=O)N(C)c1ccc(C2C3CCC2CN(c2nc4cc(CSN5CCC(Nc6cccc(-c7sc(C)c(OCC=O)c7Cl)c6)CC5(C)C)ccc4o2)C3)c2cccc(C=O)c12.C=O.CNC.CO.CO
InChIInChI=1S/C54H60ClN5O5S2.C2H7N.2CH4O.CH2O/c1-6-7-8-14-42(32-63)58(5)46-20-19-44(43-15-10-12-39(31-62)49(43)46)48-37-17-18-38(48)30-59(29-37)53-57-45-26-35(16-21-47(45)65-53)33-66-60-23-22-41(28-54(60,3)4)56-40-13-9-11-36(27-40)52-50(55)51(34(2)67-52)64-25-24-61;1-3-2;3*1-2/h6-7,9-13,15-16,19-21,24,26-27,31-32,37-38,41-42,48,56H,8,14,17-18,22-23,25,28-30,33H2,1-5H3;3H,1-2H3;2*2H,1H3;1H2/b7-6-;;;;
InChIKeySCZILIQHHYVFIU-VSJPESBJSA-N
XLogP11.42
TPSA177.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.89
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine with MolForge

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Related Compounds

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
2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide
CID 176987908
2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
CID 176987929
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
2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane
CID 176987725
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-[[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-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide
CID 176988083
5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid
CID 167471646
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 177123722
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
4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol
CID 167469961

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine?
The IUPAC name of 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine (CID 176987838) is 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine.
What is the SMILES notation for 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine?
The canonical SMILES for 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine is C/C=C\CCC(C=O)N(C)c1ccc(C2C3CCC2CN(c2nc4cc(CSN5CCC(Nc6cccc(-c7sc(C)c(OCC=O)c7Cl)c6)CC5(C)C)ccc4o2)C3)c2cccc(C=O)c12.C=O.CNC.CO.CO.
What is the InChIKey of 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine?
The InChIKey is SCZILIQHHYVFIU-VSJPESBJSA-N. The full InChI is InChI=1S/C54H60ClN5O5S2.C2H7N.2CH4O.CH2O/c1-6-7-8-14-42(32-63)58(5)46-20-19-44(43-15-10-12-39(31-62)49(43)46)48-37-17-18-38(48)30-59(29-37)53-57-45-26-35(16-21-47(45)65-53)33-66-60-23-22-41(28-54(60,3)4)56-40-13-9-11-36(27-40)52-50(55)51(34(2)67-52)64-25-24-61;1-3-2;3*1-2/h6-7,9-13,15-16,19-21,24,26-27,31-32,37-38,41-42,48,56H,8,14,17-18,22-23,25,28-30,33H2,1-5H3;3H,1-2H3;2*2H,1H3;1H2/b7-6-;;;;.
What are the key properties of 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine?
5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine has a molecular weight of 1097.89 g/mol, XLogP of 11.42, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine is sourced from PubChem (CID 176987838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).