2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid

C22H23N3O4 — CID 138472628

IUPAC2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(=O)O)c2CC[C@@H]1C
InChIInChI=1S/C22H23N3O4/c1-14-8-9-16-17(25(14)22(28)29-2)10-11-18-21(16)23-19(24(18)13-20(26)27)12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyMLJVLDMIFBYRDZ-AWEZNQCLSA-N
MW393.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid

2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid (PubChem CID 138472628) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid
PubChem CID138472628
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(=O)O)c2CC[C@@H]1C
InChIInChI=1S/C22H23N3O4/c1-14-8-9-16-17(25(14)22(28)29-2)10-11-18-21(16)23-19(24(18)13-20(26)27)12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyMLJVLDMIFBYRDZ-AWEZNQCLSA-N
XLogP3.62
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid?
The IUPAC name of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid (CID 138472628) is 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(=O)O)c2CC[C@@H]1C.
What is the InChIKey of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid?
The InChIKey is MLJVLDMIFBYRDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-8-9-16-17(25(14)22(28)29-2)10-11-18-21(16)23-19(24(18)13-20(26)27)12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid?
2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]acetic acid is sourced from PubChem (CID 138472628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).