5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C42H56N6O4 — CID 143923900

IUPAC5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESC=C/C=C(\C=C)C(O)c1ncn(CC2CCN(CCCCCCCCCNCC(O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)CC2)n1
InChIInChI=1S/C42H56N6O4/c1-3-15-34(4-2)41(51)42-44-31-48(46-42)29-32-22-26-47(27-23-32)25-14-9-7-5-6-8-13-24-43-28-37(49)35-18-20-38(40-36(35)19-21-39(50)45-40)52-30-33-16-11-10-12-17-33/h3-4,10-12,15-21,31-32,37,41,43,49,51H,1-2,5-9,13-14,22-30H2,(H,45,50)/b34-15+
InChIKeyKHWYALUELJMWPY-PUHLOBNQSA-N
MW708.95 g/mol
LogP6.80
Rot. Bonds22

About 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 143923900) has the molecular formula C42H56N6O4 and a molecular weight of 708.95 g/mol. Its IUPAC name is 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID143923900
Molecular FormulaC42H56N6O4
Molecular Weight708.95 g/mol
Exact Mass708.44
IUPAC Name5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESC=C/C=C(\C=C)C(O)c1ncn(CC2CCN(CCCCCCCCCNCC(O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)CC2)n1
InChIInChI=1S/C42H56N6O4/c1-3-15-34(4-2)41(51)42-44-31-48(46-42)29-32-22-26-47(27-23-32)25-14-9-7-5-6-8-13-24-43-28-37(49)35-18-20-38(40-36(35)19-21-39(50)45-40)52-30-33-16-11-10-12-17-33/h3-4,10-12,15-21,31-32,37,41,43,49,51H,1-2,5-9,13-14,22-30H2,(H,45,50)/b34-15+
InChIKeyKHWYALUELJMWPY-PUHLOBNQSA-N
XLogP6.80
TPSA128.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one
CID 143923897
[1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968051
2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858084
[1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968086
(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 143923893
[1-[3-[[3-[[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968070
5-[(1R)-2-[(2-benzylcyclopentyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 69039761
5-[1-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175378779
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
[1-[2-[[(1R,3S)-3-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]cyclopentanecarbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66967762
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491

Frequently Asked Questions

What is the IUPAC name of 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 143923900) is 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is C=C/C=C(\C=C)C(O)c1ncn(CC2CCN(CCCCCCCCCNCC(O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)CC2)n1.
What is the InChIKey of 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is KHWYALUELJMWPY-PUHLOBNQSA-N. The full InChI is InChI=1S/C42H56N6O4/c1-3-15-34(4-2)41(51)42-44-31-48(46-42)29-32-22-26-47(27-23-32)25-14-9-7-5-6-8-13-24-43-28-37(49)35-18-20-38(40-36(35)19-21-39(50)45-40)52-30-33-16-11-10-12-17-33/h3-4,10-12,15-21,31-32,37,41,43,49,51H,1-2,5-9,13-14,22-30H2,(H,45,50)/b34-15+.
What are the key properties of 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 708.95 g/mol, XLogP of 6.80, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 143923900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).