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

C25H30N8O3 — CID 138479165

IUPACmethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cnn(C)c3)c2CC[C@@H]1C
InChIInChI=1S/C25H30N8O3/c1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)29-22(9-12-31-11-4-10-27-31)32(21)16-23(34)26-13-18-14-28-30(2)15-18/h4,7-8,10-11,14-15,17H,5-6,9,12-13,16H2,1-3H3,(H,26,34)/t17-/m0/s1
InChIKeyOHCCCXHXAUBMMK-KRWDZBQOSA-N
MW490.57 g/mol
LogP2.43
Rot. Bonds7

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

methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479165) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479165
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Namemethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cnn(C)c3)c2CC[C@@H]1C
InChIInChI=1S/C25H30N8O3/c1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)29-22(9-12-31-11-4-10-27-31)32(21)16-23(34)26-13-18-14-28-30(2)15-18/h4,7-8,10-11,14-15,17H,5-6,9,12-13,16H2,1-3H3,(H,26,34)/t17-/m0/s1
InChIKeyOHCCCXHXAUBMMK-KRWDZBQOSA-N
XLogP2.43
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479165) is methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cnn(C)c3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is OHCCCXHXAUBMMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)29-22(9-12-31-11-4-10-27-31)32(21)16-23(34)26-13-18-14-28-30(2)15-18/h4,7-8,10-11,14-15,17H,5-6,9,12-13,16H2,1-3H3,(H,26,34)/t17-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 2.43, 7 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-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).