[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C42H33ClN2O6 — CID 5175641

IUPAC[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OC(C)C(=O)c5ccc(OCc6ccccc6)cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21
InChIInChI=1S/C42H33ClN2O6/c1-23-18-28-19-32(23)38-37(28)40(47)45(41(38)48)30-13-8-26(9-14-30)36-21-34(33-20-29(43)12-17-35(33)44-36)42(49)51-24(2)39(46)27-10-15-31(16-11-27)50-22-25-6-4-3-5-7-25/h3-18,20-21,24,28,32,37-38H,19,22H2,1-2H3
InChIKeyMCODRHAOMAOKQO-UHFFFAOYSA-N
MW697.19 g/mol
LogP8.26
Rot. Bonds9

About [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5175641) has the molecular formula C42H33ClN2O6 and a molecular weight of 697.19 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
PubChem CID5175641
Molecular FormulaC42H33ClN2O6
Molecular Weight697.19 g/mol
Exact Mass696.20
IUPAC Name[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OC(C)C(=O)c5ccc(OCc6ccccc6)cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21
InChIInChI=1S/C42H33ClN2O6/c1-23-18-28-19-32(23)38-37(28)40(47)45(41(38)48)30-13-8-26(9-14-30)36-21-34(33-20-29(43)12-17-35(33)44-36)42(49)51-24(2)39(46)27-10-15-31(16-11-27)50-22-25-6-4-3-5-7-25/h3-18,20-21,24,28,32,37-38H,19,22H2,1-2H3
InChIKeyMCODRHAOMAOKQO-UHFFFAOYSA-N
XLogP8.26
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4067443
(1-oxo-1-phenylpropan-2-yl) 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5233366
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4656955
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5123800
[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3405380
[2-(4-methylphenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5085863
(1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3435095
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 5160619
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 5065634
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 3277739
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3430718
[2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4179914

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 5175641) is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OC(C)C(=O)c5ccc(OCc6ccccc6)cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21.
What is the InChIKey of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
The InChIKey is MCODRHAOMAOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClN2O6/c1-23-18-28-19-32(23)38-37(28)40(47)45(41(38)48)30-13-8-26(9-14-30)36-21-34(33-20-29(43)12-17-35(33)44-36)42(49)51-24(2)39(46)27-10-15-31(16-11-27)50-22-25-6-4-3-5-7-25/h3-18,20-21,24,28,32,37-38H,19,22H2,1-2H3.
What are the key properties of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 697.19 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5175641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).