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

C22H24N4O3 — CID 138479188

IUPACmethyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(N)=O)c2CC[C@@H]1C
InChIInChI=1S/C22H24N4O3/c1-14-8-9-16-17(26(14)22(28)29-2)10-11-18-21(16)24-20(25(18)13-19(23)27)12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,23,27)/t14-/m0/s1
InChIKeyMBENOCQUMNAKSM-AWEZNQCLSA-N
MW392.46 g/mol
LogP3.02
Rot. Bonds4

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

methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479188) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479188
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(N)=O)c2CC[C@@H]1C
InChIInChI=1S/C22H24N4O3/c1-14-8-9-16-17(26(14)22(28)29-2)10-11-18-21(16)24-20(25(18)13-19(23)27)12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,23,27)/t14-/m0/s1
InChIKeyMBENOCQUMNAKSM-AWEZNQCLSA-N
XLogP3.02
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479188) is methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(N)=O)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is MBENOCQUMNAKSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14-8-9-16-17(26(14)22(28)29-2)10-11-18-21(16)24-20(25(18)13-19(23)27)12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,23,27)/t14-/m0/s1.
What are the key properties of methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(2-amino-2-oxoethyl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).