N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide

C26H31N5O4 — CID 131986481

IUPACN,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCC[N+](C)(C)[O-])nc4)ccc3ncc21
InChIInChI=1S/C26H31N5O4/c1-29-23-17-27-22-7-5-18(19-6-8-24(28-16-19)35-12-4-11-31(2,3)33)15-21(22)25(23)30(26(29)32)20-9-13-34-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
InChIKeyYWWRBCANJMVMFO-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.64
Rot. Bonds7

About N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide

N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide (PubChem CID 131986481) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide
PubChem CID131986481
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide
SMILESCn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCC[N+](C)(C)[O-])nc4)ccc3ncc21
InChIInChI=1S/C26H31N5O4/c1-29-23-17-27-22-7-5-18(19-6-8-24(28-16-19)35-12-4-11-31(2,3)33)15-21(22)25(23)30(26(29)32)20-9-13-34-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
InChIKeyYWWRBCANJMVMFO-UHFFFAOYSA-N
XLogP3.64
TPSA94.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide (CID 131986481) is N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide is Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCC[N+](C)(C)[O-])nc4)ccc3ncc21.
What is the InChIKey of N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide?
The InChIKey is YWWRBCANJMVMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-29-23-17-27-22-7-5-18(19-6-8-24(28-16-19)35-12-4-11-31(2,3)33)15-21(22)25(23)30(26(29)32)20-9-13-34-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide?
N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide has a molecular weight of 477.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]propan-1-amine oxide is sourced from PubChem (CID 131986481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).