4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol

C23H23N5O2 — CID 140778523

IUPAC4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C4CCC(C)(O)CC4)c3c2c1
InChIInChI=1S/C23H23N5O2/c1-14-10-16(27-30-14)12-21-26-20-13-25-19-5-4-15(24-3)11-18(19)22(20)28(21)17-6-8-23(2,29)9-7-17/h4-5,10-11,13,17,29H,6-9,12H2,1-2H3
InChIKeyRIDODXLQJQSTCJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.89
Rot. Bonds3

About 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol

4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol (PubChem CID 140778523) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol
PubChem CID140778523
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C4CCC(C)(O)CC4)c3c2c1
InChIInChI=1S/C23H23N5O2/c1-14-10-16(27-30-14)12-21-26-20-13-25-19-5-4-15(24-3)11-18(19)22(20)28(21)17-6-8-23(2,29)9-7-17/h4-5,10-11,13,17,29H,6-9,12H2,1-2H3
InChIKeyRIDODXLQJQSTCJ-UHFFFAOYSA-N
XLogP4.89
TPSA81.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol (CID 140778523) is 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol is [C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C4CCC(C)(O)CC4)c3c2c1.
What is the InChIKey of 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol?
The InChIKey is RIDODXLQJQSTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14-10-16(27-30-14)12-21-26-20-13-25-19-5-4-15(24-3)11-18(19)22(20)28(21)17-6-8-23(2,29)9-7-17/h4-5,10-11,13,17,29H,6-9,12H2,1-2H3.
What are the key properties of 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol?
4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol has a molecular weight of 401.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 140778523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).