methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C25H31N9O3 — CID 138479166

IUPACmethyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3nnc(C)n3C)c2CC[C@@H]1C
InChIInChI=1S/C25H31N9O3/c1-16-6-7-18-19(34(16)25(36)37-4)8-9-20-24(18)28-21(10-13-32-12-5-11-27-32)33(20)15-23(35)26-14-22-30-29-17(2)31(22)3/h5,8-9,11-12,16H,6-7,10,13-15H2,1-4H3,(H,26,35)/t16-/m0/s1
InChIKeyXLNSIYJXIUODRS-INIZCTEOSA-N
MW505.58 g/mol
LogP2.14
Rot. Bonds7

About methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479166) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479166
Molecular FormulaC25H31N9O3
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Namemethyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3nnc(C)n3C)c2CC[C@@H]1C
InChIInChI=1S/C25H31N9O3/c1-16-6-7-18-19(34(16)25(36)37-4)8-9-20-24(18)28-21(10-13-32-12-5-11-27-32)33(20)15-23(35)26-14-22-30-29-17(2)31(22)3/h5,8-9,11-12,16H,6-7,10,13-15H2,1-4H3,(H,26,35)/t16-/m0/s1
InChIKeyXLNSIYJXIUODRS-INIZCTEOSA-N
XLogP2.14
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-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)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479166) is methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3nnc(C)n3C)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is XLNSIYJXIUODRS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-16-6-7-18-19(34(16)25(36)37-4)8-9-20-24(18)28-21(10-13-32-12-5-11-27-32)33(20)15-23(35)26-14-22-30-29-17(2)31(22)3/h5,8-9,11-12,16H,6-7,10,13-15H2,1-4H3,(H,26,35)/t16-/m0/s1.
What are the key properties of methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).