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

C23H25N3O4 — CID 138472456

IUPAC3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCC(=O)O)c2CC[C@@H]1C
InChIInChI=1S/C23H25N3O4/c1-15-8-9-17-18(26(15)23(29)30-2)10-11-19-22(17)24-20(25(19)13-12-21(27)28)14-16-6-4-3-5-7-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyPBMFCIPHNBPGBM-HNNXBMFYSA-N
MW407.47 g/mol
LogP4.01
Rot. Bonds5

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

3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid (PubChem CID 138472456) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid
PubChem CID138472456
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCC(=O)O)c2CC[C@@H]1C
InChIInChI=1S/C23H25N3O4/c1-15-8-9-17-18(26(15)23(29)30-2)10-11-19-22(17)24-20(25(19)13-12-21(27)28)14-16-6-4-3-5-7-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyPBMFCIPHNBPGBM-HNNXBMFYSA-N
XLogP4.01
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid?
The IUPAC name of 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid (CID 138472456) is 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCC(=O)O)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid?
The InChIKey is PBMFCIPHNBPGBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-8-9-17-18(26(15)23(29)30-2)10-11-19-22(17)24-20(25(19)13-12-21(27)28)14-16-6-4-3-5-7-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid?
3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]propanoic acid is sourced from PubChem (CID 138472456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).