N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide

C25H25FN4O2 — CID 143809709

IUPACN'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide
SMILESC=C/N=C/N(CC)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
InChIInChI=1S/C25H25FN4O2/c1-4-27-15-30(5-2)14-20-19-11-17(10-16-6-8-18(26)9-7-16)12-28-23(19)24(31)22-21(20)13-29(3)25(22)32/h4,6-9,11-12,15,31H,1,5,10,13-14H2,2-3H3/b27-15+
InChIKeyYVVPFQLOPPVILB-JFLMPSFJSA-N
MW432.50 g/mol
LogP4.25
Rot. Bonds7

About N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide

N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide (PubChem CID 143809709) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide.

Molecular Properties

Compound NameN'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide
PubChem CID143809709
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC NameN'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide
SMILESC=C/N=C/N(CC)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
InChIInChI=1S/C25H25FN4O2/c1-4-27-15-30(5-2)14-20-19-11-17(10-16-6-8-18(26)9-7-16)12-28-23(19)24(31)22-21(20)13-29(3)25(22)32/h4,6-9,11-12,15,31H,1,5,10,13-14H2,2-3H3/b27-15+
InChIKeyYVVPFQLOPPVILB-JFLMPSFJSA-N
XLogP4.25
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135875590
5-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623306
5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 143584265
3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136613774
[1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium
CID 71011681
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanimidamide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide
CID 172964585
5-[dimethylsulfamoyl(methyl)amino]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;5-[dimethylsulfamoyl(methyl)amino]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-5-[methyl(methylsulfamoyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinoline
CID 157269890
2-aminoethanesulfonamide;2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
CID 157084623
5-(dimethylamino)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 143584250
N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
CID 162044495
ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
CID 143809704
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide
CID 58000062

Frequently Asked Questions

What is the IUPAC name of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?
The IUPAC name of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide (CID 143809709) is N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide.
What is the SMILES notation for N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?
The canonical SMILES for N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide is C=C/N=C/N(CC)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.
What is the InChIKey of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?
The InChIKey is YVVPFQLOPPVILB-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-4-27-15-30(5-2)14-20-19-11-17(10-16-6-8-18(26)9-7-16)12-28-23(19)24(31)22-21(20)13-29(3)25(22)32/h4,6-9,11-12,15,31H,1,5,10,13-14H2,2-3H3/b27-15+.
What are the key properties of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?
N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide has a molecular weight of 432.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide is sourced from PubChem (CID 143809709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).