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

C29H36N4O2 — CID 142546276

IUPACmethyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC4(CC3)CN(C)C4)c2CC[C@@H]1C
InChIInChI=1S/C29H36N4O2/c1-20-9-10-23-24(32(20)28(34)35-3)11-12-25-27(23)30-26(17-21-7-5-4-6-8-21)33(25)22-13-15-29(16-14-22)18-31(2)19-29/h4-8,11-12,20,22H,9-10,13-19H2,1-3H3/t20-/m0/s1
InChIKeyGRZSPULMTVMVKD-FQEVSTJZSA-N
MW472.63 g/mol
LogP5.58
Rot. Bonds3

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

methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 142546276) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID142546276
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Namemethyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC4(CC3)CN(C)C4)c2CC[C@@H]1C
InChIInChI=1S/C29H36N4O2/c1-20-9-10-23-24(32(20)28(34)35-3)11-12-25-27(23)30-26(17-21-7-5-4-6-8-21)33(25)22-13-15-29(16-14-22)18-31(2)19-29/h4-8,11-12,20,22H,9-10,13-19H2,1-3H3/t20-/m0/s1
InChIKeyGRZSPULMTVMVKD-FQEVSTJZSA-N
XLogP5.58
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 142546276) is methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC4(CC3)CN(C)C4)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is GRZSPULMTVMVKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-20-9-10-23-24(32(20)28(34)35-3)11-12-25-27(23)30-26(17-21-7-5-4-6-8-21)33(25)22-13-15-29(16-14-22)18-31(2)19-29/h4-8,11-12,20,22H,9-10,13-19H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 142546276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).