[2-oxo-2-(4-phenylphenyl)ethyl] 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

C41H32N2O5 — CID 4161701

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 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
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(-c6ccccc6)cc5)c5cccc(C)c5n4)cc3)C(=O)C21
InChIInChI=1S/C41H32N2O5/c1-23-7-6-10-31-33(41(47)48-22-35(44)28-13-11-26(12-14-28)25-8-4-3-5-9-25)21-34(42-38(23)31)27-15-17-30(18-16-27)43-39(45)36-29-19-24(2)32(20-29)37(36)40(43)46/h3-19,21,29,32,36-37H,20,22H2,1-2H3
InChIKeyKEZPIMZQKNZWLR-UHFFFAOYSA-N
MW632.72 g/mol
LogP7.62
Rot. Bonds7

About [2-oxo-2-(4-phenylphenyl)ethyl] 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

[2-oxo-2-(4-phenylphenyl)ethyl] 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 (PubChem CID 4161701) has the molecular formula C41H32N2O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 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.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 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
PubChem CID4161701
Molecular FormulaC41H32N2O5
Molecular Weight632.72 g/mol
Exact Mass632.23
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 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
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(-c6ccccc6)cc5)c5cccc(C)c5n4)cc3)C(=O)C21
InChIInChI=1S/C41H32N2O5/c1-23-7-6-10-31-33(41(47)48-22-35(44)28-13-11-26(12-14-28)25-8-4-3-5-9-25)21-34(42-38(23)31)27-15-17-30(18-16-27)43-39(45)36-29-19-24(2)32(20-29)37(36)40(43)46/h3-19,21,29,32,36-37H,20,22H2,1-2H3
InChIKeyKEZPIMZQKNZWLR-UHFFFAOYSA-N
XLogP7.62
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 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 4080534
[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4180086
[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3379588
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4087708
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3353986
[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
[2-(4-bromophenyl)-2-oxoethyl] 6-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 4532897
[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-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 4066724
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4150674
[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-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4064710
(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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 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?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 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 4161701) is [2-oxo-2-(4-phenylphenyl)ethyl] 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.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 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?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 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 is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(-c6ccccc6)cc5)c5cccc(C)c5n4)cc3)C(=O)C21.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 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?
The InChIKey is KEZPIMZQKNZWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O5/c1-23-7-6-10-31-33(41(47)48-22-35(44)28-13-11-26(12-14-28)25-8-4-3-5-9-25)21-34(42-38(23)31)27-15-17-30(18-16-27)43-39(45)36-29-19-24(2)32(20-29)37(36)40(43)46/h3-19,21,29,32,36-37H,20,22H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 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?
[2-oxo-2-(4-phenylphenyl)ethyl] 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 has a molecular weight of 632.72 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 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 is sourced from PubChem (CID 4161701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).