2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid

C32H31N5O5 — CID 90422218

IUPAC2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid
SMILESCCCCOC(=O)N1CC(CC(=O)O)(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cccnc6)cc5c43)cc2)C1
InChIInChI=1S/C32H31N5O5/c1-3-4-14-42-31(41)36-19-32(20-36,16-28(38)39)23-8-10-24(11-9-23)37-29-25-15-21(22-6-5-13-33-17-22)7-12-26(25)34-18-27(29)35(2)30(37)40/h5-13,15,17-18H,3-4,14,16,19-20H2,1-2H3,(H,38,39)
InChIKeyFQIUXQWCVGQWBW-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.90
Rot. Bonds8

About 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid

2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid (PubChem CID 90422218) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid
PubChem CID90422218
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC Name2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid
SMILESCCCCOC(=O)N1CC(CC(=O)O)(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cccnc6)cc5c43)cc2)C1
InChIInChI=1S/C32H31N5O5/c1-3-4-14-42-31(41)36-19-32(20-36,16-28(38)39)23-8-10-24(11-9-23)37-29-25-15-21(22-6-5-13-33-17-22)7-12-26(25)34-18-27(29)35(2)30(37)40/h5-13,15,17-18H,3-4,14,16,19-20H2,1-2H3,(H,38,39)
InChIKeyFQIUXQWCVGQWBW-UHFFFAOYSA-N
XLogP4.90
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid (CID 90422218) is 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid is CCCCOC(=O)N1CC(CC(=O)O)(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cccnc6)cc5c43)cc2)C1.
What is the InChIKey of 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid?
The InChIKey is FQIUXQWCVGQWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-3-4-14-42-31(41)36-19-32(20-36,16-28(38)39)23-8-10-24(11-9-23)37-29-25-15-21(22-6-5-13-33-17-22)7-12-26(25)34-18-27(29)35(2)30(37)40/h5-13,15,17-18H,3-4,14,16,19-20H2,1-2H3,(H,38,39).
What are the key properties of 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid?
2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid has a molecular weight of 565.63 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butoxycarbonyl-3-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 90422218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).