N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide

C24H24N6O3 — CID 176873135

IUPACN-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide
SMILES[C-]#[N+]c1ccc2ncc3nc(CC(=O)Nc4c(C)noc4C)n([C@@H]4CCO[C@H](C)C4)c3c2c1
InChIInChI=1S/C24H24N6O3/c1-13-9-17(7-8-32-13)30-21(11-22(31)28-23-14(2)29-33-15(23)3)27-20-12-26-19-6-5-16(25-4)10-18(19)24(20)30/h5-6,10,12-13,17H,7-9,11H2,1-3H3,(H,28,31)/t13-,17-/m1/s1
InChIKeyCLZFLVZWAVHOGT-CXAGYDPISA-N
MW444.50 g/mol
LogP4.66
Rot. Bonds4

About N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide

N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide (PubChem CID 176873135) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide
PubChem CID176873135
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide
SMILES[C-]#[N+]c1ccc2ncc3nc(CC(=O)Nc4c(C)noc4C)n([C@@H]4CCO[C@H](C)C4)c3c2c1
InChIInChI=1S/C24H24N6O3/c1-13-9-17(7-8-32-13)30-21(11-22(31)28-23-14(2)29-33-15(23)3)27-20-12-26-19-6-5-16(25-4)10-18(19)24(20)30/h5-6,10,12-13,17H,7-9,11H2,1-3H3,(H,28,31)/t13-,17-/m1/s1
InChIKeyCLZFLVZWAVHOGT-CXAGYDPISA-N
XLogP4.66
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide (CID 176873135) is N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide is [C-]#[N+]c1ccc2ncc3nc(CC(=O)Nc4c(C)noc4C)n([C@@H]4CCO[C@H](C)C4)c3c2c1.
What is the InChIKey of N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide?
The InChIKey is CLZFLVZWAVHOGT-CXAGYDPISA-N. The full InChI is InChI=1S/C24H24N6O3/c1-13-9-17(7-8-32-13)30-21(11-22(31)28-23-14(2)29-33-15(23)3)27-20-12-26-19-6-5-16(25-4)10-18(19)24(20)30/h5-6,10,12-13,17H,7-9,11H2,1-3H3,(H,28,31)/t13-,17-/m1/s1.
What are the key properties of N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide?
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide has a molecular weight of 444.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide is sourced from PubChem (CID 176873135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).