3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid

C31H39FN2O4Si — CID 58000008

IUPAC3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid
SMILESCC(C)[Si](Oc1c2c(c(CCC(=O)O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C
InChIInChI=1S/C31H39FN2O4Si/c1-18(2)39(19(3)4,20(5)6)38-30-28-26(17-34(7)31(28)37)24(12-13-27(35)36)25-15-22(16-33-29(25)30)14-21-8-10-23(32)11-9-21/h8-11,15-16,18-20H,12-14,17H2,1-7H3,(H,35,36)
InChIKeyDGKVRCQSSCYCPI-UHFFFAOYSA-N
MW550.75 g/mol
LogP7.12
Rot. Bonds10

About 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid

3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid (PubChem CID 58000008) has the molecular formula C31H39FN2O4Si and a molecular weight of 550.75 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid
PubChem CID58000008
Molecular FormulaC31H39FN2O4Si
Molecular Weight550.75 g/mol
Exact Mass550.27
IUPAC Name3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid
SMILESCC(C)[Si](Oc1c2c(c(CCC(=O)O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C
InChIInChI=1S/C31H39FN2O4Si/c1-18(2)39(19(3)4,20(5)6)38-30-28-26(17-34(7)31(28)37)24(12-13-27(35)36)25-15-22(16-33-29(25)30)14-21-8-10-23(32)11-9-21/h8-11,15-16,18-20H,12-14,17H2,1-7H3,(H,35,36)
InChIKeyDGKVRCQSSCYCPI-UHFFFAOYSA-N
XLogP7.12
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid (CID 58000008) is 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid is CC(C)[Si](Oc1c2c(c(CCC(=O)O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid?
The InChIKey is DGKVRCQSSCYCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O4Si/c1-18(2)39(19(3)4,20(5)6)38-30-28-26(17-34(7)31(28)37)24(12-13-27(35)36)25-15-22(16-33-29(25)30)14-21-8-10-23(32)11-9-21/h8-11,15-16,18-20H,12-14,17H2,1-7H3,(H,35,36).
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid?
3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid has a molecular weight of 550.75 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 58000008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).