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

C25H32N8O2 — CID 138479196

IUPACmethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccn(C)n3)c2CC[C@@H]1C
InChIInChI=1S/C25H32N8O2/c1-18-5-6-20-21(33(18)25(34)35-3)7-8-22-24(20)28-23(10-15-31-13-4-11-27-31)32(22)16-12-26-17-19-9-14-30(2)29-19/h4,7-9,11,13-14,18,26H,5-6,10,12,15-17H2,1-3H3/t18-/m0/s1
InChIKeyGGFYNZCVOWGNAJ-SFHVURJKSA-N
MW476.59 g/mol
LogP2.91
Rot. Bonds8

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

methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479196) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-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-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479196
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Namemethyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccn(C)n3)c2CC[C@@H]1C
InChIInChI=1S/C25H32N8O2/c1-18-5-6-20-21(33(18)25(34)35-3)7-8-22-24(20)28-23(10-15-31-13-4-11-27-31)32(22)16-12-26-17-19-9-14-30(2)29-19/h4,7-9,11,13-14,18,26H,5-6,10,12,15-17H2,1-3H3/t18-/m0/s1
InChIKeyGGFYNZCVOWGNAJ-SFHVURJKSA-N
XLogP2.91
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.91
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-[(1-methylpyrazol-3-yl)methylamino]ethyl]-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)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-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-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479196) is methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-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-3-yl)methylamino]ethyl]-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-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccn(C)n3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is GGFYNZCVOWGNAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-18-5-6-20-21(33(18)25(34)35-3)7-8-22-24(20)28-23(10-15-31-13-4-11-27-31)32(22)16-12-26-17-19-9-14-30(2)29-19/h4,7-9,11,13-14,18,26H,5-6,10,12,15-17H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 476.59 g/mol, XLogP of 2.91, 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-[(1-methylpyrazol-3-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).