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

C23H30N6O4 — CID 138479417

IUPACmethyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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)N(C)CCO)c2CC[C@@H]1C
InChIInChI=1S/C23H30N6O4/c1-16-5-6-17-18(29(16)23(32)33-3)7-8-19-22(17)25-20(9-12-27-11-4-10-24-27)28(19)15-21(31)26(2)13-14-30/h4,7-8,10-11,16,30H,5-6,9,12-15H2,1-3H3/t16-/m0/s1
InChIKeyAKKZFKOLMUSTGM-INIZCTEOSA-N
MW454.53 g/mol
LogP1.83
Rot. Bonds7

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

methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479417) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479417
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Namemethyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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)N(C)CCO)c2CC[C@@H]1C
InChIInChI=1S/C23H30N6O4/c1-16-5-6-17-18(29(16)23(32)33-3)7-8-19-22(17)25-20(9-12-27-11-4-10-24-27)28(19)15-21(31)26(2)13-14-30/h4,7-8,10-11,16,30H,5-6,9,12-15H2,1-3H3/t16-/m0/s1
InChIKeyAKKZFKOLMUSTGM-INIZCTEOSA-N
XLogP1.83
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479417) is methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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)N(C)CCO)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is AKKZFKOLMUSTGM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-16-5-6-17-18(29(16)23(32)33-3)7-8-19-22(17)25-20(9-12-27-11-4-10-24-27)28(19)15-21(31)26(2)13-14-30/h4,7-8,10-11,16,30H,5-6,9,12-15H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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 454.53 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[2-[2-hydroxyethyl(methyl)amino]-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 138479417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).