7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one

C27H32FN5O3 — CID 126697602

IUPAC7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)[nH]c2c3cc(-c4ccc(OCCC[N+]5([O-])CCCCC5)nc4)c(C(C)(C)F)cc3ncc21
InChIInChI=1S/C27H32FN5O3/c1-27(2,28)21-15-22-20(25-23(17-29-22)32(3)26(34)31-25)14-19(21)18-8-9-24(30-16-18)36-13-7-12-33(35)10-5-4-6-11-33/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,31,34)
InChIKeyLPJCVUADLHPWSI-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.95
Rot. Bonds7

About 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one

7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one (PubChem CID 126697602) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
PubChem CID126697602
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)[nH]c2c3cc(-c4ccc(OCCC[N+]5([O-])CCCCC5)nc4)c(C(C)(C)F)cc3ncc21
InChIInChI=1S/C27H32FN5O3/c1-27(2,28)21-15-22-20(25-23(17-29-22)32(3)26(34)31-25)14-19(21)18-8-9-24(30-16-18)36-13-7-12-33(35)10-5-4-6-11-33/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,31,34)
InChIKeyLPJCVUADLHPWSI-UHFFFAOYSA-N
XLogP4.95
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one (CID 126697602) is 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one is Cn1c(=O)[nH]c2c3cc(-c4ccc(OCCC[N+]5([O-])CCCCC5)nc4)c(C(C)(C)F)cc3ncc21.
What is the InChIKey of 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is LPJCVUADLHPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-27(2,28)21-15-22-20(25-23(17-29-22)32(3)26(34)31-25)14-19(21)18-8-9-24(30-16-18)36-13-7-12-33(35)10-5-4-6-11-33/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,31,34).
What are the key properties of 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 493.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoropropan-2-yl)-3-methyl-8-[6-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 126697602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).