3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid

C31H33N3O5 — CID 154593714

IUPAC3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc5ccccc45)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C31H33N3O5/c1-19-12-13-24-26(33(19)31(37)38-2)14-15-27-29(24)32-28(34(27)21-9-6-16-39-18-21)17-25(30(35)36)23-11-5-8-20-7-3-4-10-22(20)23/h3-5,7-8,10-11,14-15,19,21,25H,6,9,12-13,16-18H2,1-2H3,(H,35,36)/t19-,21?,25?/m0/s1
InChIKeySNAZHBPOFQBSDP-LGQZFRORSA-N
MW527.62 g/mol
LogP5.86
Rot. Bonds5

About 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid

3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid (PubChem CID 154593714) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid
PubChem CID154593714
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc5ccccc45)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C31H33N3O5/c1-19-12-13-24-26(33(19)31(37)38-2)14-15-27-29(24)32-28(34(27)21-9-6-16-39-18-21)17-25(30(35)36)23-11-5-8-20-7-3-4-10-22(20)23/h3-5,7-8,10-11,14-15,19,21,25H,6,9,12-13,16-18H2,1-2H3,(H,35,36)/t19-,21?,25?/m0/s1
InChIKeySNAZHBPOFQBSDP-LGQZFRORSA-N
XLogP5.86
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid?
The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid (CID 154593714) is 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc5ccccc45)n3C3CCCOC3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid?
The InChIKey is SNAZHBPOFQBSDP-LGQZFRORSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-19-12-13-24-26(33(19)31(37)38-2)14-15-27-29(24)32-28(34(27)21-9-6-16-39-18-21)17-25(30(35)36)23-11-5-8-20-7-3-4-10-22(20)23/h3-5,7-8,10-11,14-15,19,21,25H,6,9,12-13,16-18H2,1-2H3,(H,35,36)/t19-,21?,25?/m0/s1.
What are the key properties of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid?
3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 154593714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).