acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane

C60H79F3N8O7 — CID 166112601

IUPACacetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane
SMILESCC.CC/C(=C\C=C(/C)C(C)C(=O)NC)N(C)CCC(C)CN1CCC(C(=O)NCCOc2ccc3c(c2)C(C(=O)N2CCC(Oc4ccccc4-c4cc5c(C#N)cccc5[nH]4)(C(F)(F)F)CC2)CC(=O)N3)CC1.CC=O
InChIInChI=1S/C56H69F3N8O6.C2H4O.C2H6/c1-7-41(16-15-37(3)38(4)52(69)61-5)65(6)25-19-36(2)35-66-26-20-39(21-27-66)53(70)62-24-30-72-42-17-18-48-45(31-42)46(33-51(68)64-48)54(71)67-28-22-55(23-29-67,56(57,58)59)73-50-14-9-8-12-43(50)49-32-44-40(34-60)11-10-13-47(44)63-49;1-2-3;1-2/h8-18,31-32,36,38-39,46,63H,7,19-30,33,35H2,1-6H3,(H,61,69)(H,62,70)(H,64,68);2H,1H3;1-2H3/b37-15+,41-16+;;
InChIKeyBYVYEHGIZDMJBF-VUEIUTIPSA-N
MW1081.33 g/mol
LogP10.15
Rot. Bonds19

About acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane

acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane (PubChem CID 166112601) has the molecular formula C60H79F3N8O7 and a molecular weight of 1081.33 g/mol. Its IUPAC name is acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane.

Molecular Properties

Compound Nameacetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane
PubChem CID166112601
Molecular FormulaC60H79F3N8O7
Molecular Weight1081.33 g/mol
Exact Mass1080.60
IUPAC Nameacetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane
SMILESCC.CC/C(=C\C=C(/C)C(C)C(=O)NC)N(C)CCC(C)CN1CCC(C(=O)NCCOc2ccc3c(c2)C(C(=O)N2CCC(Oc4ccccc4-c4cc5c(C#N)cccc5[nH]4)(C(F)(F)F)CC2)CC(=O)N3)CC1.CC=O
InChIInChI=1S/C56H69F3N8O6.C2H4O.C2H6/c1-7-41(16-15-37(3)38(4)52(69)61-5)65(6)25-19-36(2)35-66-26-20-39(21-27-66)53(70)62-24-30-72-42-17-18-48-45(31-42)46(33-51(68)64-48)54(71)67-28-22-55(23-29-67,56(57,58)59)73-50-14-9-8-12-43(50)49-32-44-40(34-60)11-10-13-47(44)63-49;1-2-3;1-2/h8-18,31-32,36,38-39,46,63H,7,19-30,33,35H2,1-6H3,(H,61,69)(H,62,70)(H,64,68);2H,1H3;1-2H3/b37-15+,41-16+;;
InChIKeyBYVYEHGIZDMJBF-VUEIUTIPSA-N
XLogP10.15
TPSA189.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.33
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane?
The IUPAC name of acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane (CID 166112601) is acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane.
What is the SMILES notation for acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane?
The canonical SMILES for acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane is CC.CC/C(=C\C=C(/C)C(C)C(=O)NC)N(C)CCC(C)CN1CCC(C(=O)NCCOc2ccc3c(c2)C(C(=O)N2CCC(Oc4ccccc4-c4cc5c(C#N)cccc5[nH]4)(C(F)(F)F)CC2)CC(=O)N3)CC1.CC=O.
What is the InChIKey of acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane?
The InChIKey is BYVYEHGIZDMJBF-VUEIUTIPSA-N. The full InChI is InChI=1S/C56H69F3N8O6.C2H4O.C2H6/c1-7-41(16-15-37(3)38(4)52(69)61-5)65(6)25-19-36(2)35-66-26-20-39(21-27-66)53(70)62-24-30-72-42-17-18-48-45(31-42)46(33-51(68)64-48)54(71)67-28-22-55(23-29-67,56(57,58)59)73-50-14-9-8-12-43(50)49-32-44-40(34-60)11-10-13-47(44)63-49;1-2-3;1-2/h8-18,31-32,36,38-39,46,63H,7,19-30,33,35H2,1-6H3,(H,61,69)(H,62,70)(H,64,68);2H,1H3;1-2H3/b37-15+,41-16+;;.
What are the key properties of acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane?
acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane has a molecular weight of 1081.33 g/mol, XLogP of 10.15, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[2-[[4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[4-[[(3E,5E)-6,7-dimethyl-8-(methylamino)-8-oxoocta-3,5-dien-3-yl]-methylamino]-2-methylbutyl]piperidine-4-carboxamide;ethane is sourced from PubChem (CID 166112601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).