methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C27H32N6O4 — CID 138479182

IUPACmethyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cc(C)no3)c2CC[C@@H]1C
InChIInChI=1S/C27H32N6O4/c1-18-16-20(37-30-18)17-28-12-15-32-23-10-9-22-21(8-7-19(2)33(22)27(35)36-3)26(23)29-24(32)11-14-31-13-5-4-6-25(31)34/h4-6,9-10,13,16,19,28H,7-8,11-12,14-15,17H2,1-3H3/t19-/m0/s1
InChIKeySMCZQWJVTZSAJW-IBGZPJMESA-N
MW504.59 g/mol
LogP3.43
Rot. Bonds8

About methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479182) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479182
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Namemethyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cc(C)no3)c2CC[C@@H]1C
InChIInChI=1S/C27H32N6O4/c1-18-16-20(37-30-18)17-28-12-15-32-23-10-9-22-21(8-7-19(2)33(22)27(35)36-3)26(23)29-24(32)11-14-31-13-5-4-6-25(31)34/h4-6,9-10,13,16,19,28H,7-8,11-12,14-15,17H2,1-3H3/t19-/m0/s1
InChIKeySMCZQWJVTZSAJW-IBGZPJMESA-N
XLogP3.43
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479182) is methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cc(C)no3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is SMCZQWJVTZSAJW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18-16-20(37-30-18)17-28-12-15-32-23-10-9-22-21(8-7-19(2)33(22)27(35)36-3)26(23)29-24(32)11-14-31-13-5-4-6-25(31)34/h4-6,9-10,13,16,19,28H,7-8,11-12,14-15,17H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).