methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C28H34N4O2 — CID 138479269

IUPACmethyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C
InChIInChI=1S/C28H34N4O2/c1-19-8-9-22-23(31(19)27(33)34-2)10-11-24-26(22)30-25(16-20-6-4-3-5-7-20)32(24)21-12-14-28(15-13-21)17-29-18-28/h3-7,10-11,19,21,29H,8-9,12-18H2,1-2H3/t19-/m0/s1
InChIKeyCTWYGNGGLIHHBA-IBGZPJMESA-N
MW458.61 g/mol
LogP5.24
Rot. Bonds3

About methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479269) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479269
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Namemethyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C
InChIInChI=1S/C28H34N4O2/c1-19-8-9-22-23(31(19)27(33)34-2)10-11-24-26(22)30-25(16-20-6-4-3-5-7-20)32(24)21-12-14-28(15-13-21)17-29-18-28/h3-7,10-11,19,21,29H,8-9,12-18H2,1-2H3/t19-/m0/s1
InChIKeyCTWYGNGGLIHHBA-IBGZPJMESA-N
XLogP5.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.24
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-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479269) is methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-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-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is CTWYGNGGLIHHBA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19-8-9-22-23(31(19)27(33)34-2)10-11-24-26(22)30-25(16-20-6-4-3-5-7-20)32(24)21-12-14-28(15-13-21)17-29-18-28/h3-7,10-11,19,21,29H,8-9,12-18H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).