(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

C64H88F2N6O9 — CID 176987804

IUPAC(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
SMILESC/C(C=O)=C(OCC=O)\C(F)=C(/C)c1cccc(NC2CC3(CCCC3)NC3(CCCC3)C2)c1.CC.CCc1cccc(NC(=O)N2CCC(c3ccc(N(C=O)C(CCC=O)C(=O)N(C)F)c4c(C)cccc34)CC2)c1.CO.CO
InChIInChI=1S/C32H37FN4O4.C28H37FN2O3.C2H6.2CH4O/c1-4-23-9-6-10-25(20-23)34-32(41)36-17-15-24(16-18-36)26-13-14-28(30-22(2)8-5-11-27(26)30)37(21-39)29(12-7-19-38)31(40)35(3)33;1-20(19-33)26(34-15-14-32)25(29)21(2)22-8-7-9-23(16-22)30-24-17-27(10-3-4-11-27)31-28(18-24)12-5-6-13-28;3*1-2/h5-6,8-11,13-14,19-21,24,29H,4,7,12,15-18H2,1-3H3,(H,34,41);7-9,14,16,19,24,30-31H,3-6,10-13,15,17-18H2,1-2H3;1-2H3;2*2H,1H3/b;25-21-,26-20-;;;
InChIKeyJRMMREROLUYYST-IMZXREBISA-N
MW1123.44 g/mol
LogP11.88
Rot. Bonds18

About (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

(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 (PubChem CID 176987804) has the molecular formula C64H88F2N6O9 and a molecular weight of 1123.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176987804
Molecular FormulaC64H88F2N6O9
Molecular Weight1123.44 g/mol
Exact Mass1122.66
IUPAC Name(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
SMILESC/C(C=O)=C(OCC=O)\C(F)=C(/C)c1cccc(NC2CC3(CCCC3)NC3(CCCC3)C2)c1.CC.CCc1cccc(NC(=O)N2CCC(c3ccc(N(C=O)C(CCC=O)C(=O)N(C)F)c4c(C)cccc34)CC2)c1.CO.CO
InChIInChI=1S/C32H37FN4O4.C28H37FN2O3.C2H6.2CH4O/c1-4-23-9-6-10-25(20-23)34-32(41)36-17-15-24(16-18-36)26-13-14-28(30-22(2)8-5-11-27(26)30)37(21-39)29(12-7-19-38)31(40)35(3)33;1-20(19-33)26(34-15-14-32)25(29)21(2)22-8-7-9-23(16-22)30-24-17-27(10-3-4-11-27)31-28(18-24)12-5-6-13-28;3*1-2/h5-6,8-11,13-14,19-21,24,29H,4,7,12,15-18H2,1-3H3,(H,34,41);7-9,14,16,19,24,30-31H,3-6,10-13,15,17-18H2,1-2H3;1-2H3;2*2H,1H3/b;25-21-,26-20-;;;
InChIKeyJRMMREROLUYYST-IMZXREBISA-N
XLogP11.88
TPSA197.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.44
LogP ≤ 511.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide
CID 176987816
(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
N-(3-ethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 23763777
2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide
CID 176987684
(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
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 163064560
(3R)-3-[(butanoylamino)methyl]-N-(3-ethylphenyl)piperidine-1-carboxamide
CID 95297467
ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 11912413
N-[3-(aminomethyl)phenyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 106836739

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C=O)=C(OCC=O)\C(F)=C(/C)c1cccc(NC2CC3(CCCC3)NC3(CCCC3)C2)c1.CC.CCc1cccc(NC(=O)N2CCC(c3ccc(N(C=O)C(CCC=O)C(=O)N(C)F)c4c(C)cccc34)CC2)c1.CO.CO.
What is the InChIKey of (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?
The InChIKey is JRMMREROLUYYST-IMZXREBISA-N. The full InChI is InChI=1S/C32H37FN4O4.C28H37FN2O3.C2H6.2CH4O/c1-4-23-9-6-10-25(20-23)34-32(41)36-17-15-24(16-18-36)26-13-14-28(30-22(2)8-5-11-27(26)30)37(21-39)29(12-7-19-38)31(40)35(3)33;1-20(19-33)26(34-15-14-32)25(29)21(2)22-8-7-9-23(16-22)30-24-17-27(10-3-4-11-27)31-28(18-24)12-5-6-13-28;3*1-2/h5-6,8-11,13-14,19-21,24,29H,4,7,12,15-18H2,1-3H3,(H,34,41);7-9,14,16,19,24,30-31H,3-6,10-13,15,17-18H2,1-2H3;1-2H3;2*2H,1H3/b;25-21-,26-20-;;;.
What are the key properties of (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?
(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 has a molecular weight of 1123.44 g/mol, XLogP of 11.88, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176987804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).