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

C26H32N4O3 — CID 153264020

IUPACmethyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC[C@@H]3OC)c2CC[C@@H]1C
InChIInChI=1S/C26H32N4O3/c1-17-9-10-19-20(29(17)26(31)33-3)11-12-22-25(19)28-24(15-18-7-5-4-6-8-18)30(22)21-13-14-27-16-23(21)32-2/h4-8,11-12,17,21,23,27H,9-10,13-16H2,1-3H3/t17-,21+,23-/m0/s1
InChIKeyWVUOOOLBUSDFPB-LXBDKUERSA-N
MW448.57 g/mol
LogP4.08
Rot. Bonds4

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

methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 153264020) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID153264020
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Namemethyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC[C@@H]3OC)c2CC[C@@H]1C
InChIInChI=1S/C26H32N4O3/c1-17-9-10-19-20(29(17)26(31)33-3)11-12-22-25(19)28-24(15-18-7-5-4-6-8-18)30(22)21-13-14-27-16-23(21)32-2/h4-8,11-12,17,21,23,27H,9-10,13-16H2,1-3H3/t17-,21+,23-/m0/s1
InChIKeyWVUOOOLBUSDFPB-LXBDKUERSA-N
XLogP4.08
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 153264020) is methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCNC[C@@H]3OC)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is WVUOOOLBUSDFPB-LXBDKUERSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-9-10-19-20(29(17)26(31)33-3)11-12-22-25(19)28-24(15-18-7-5-4-6-8-18)30(22)21-13-14-27-16-23(21)32-2/h4-8,11-12,17,21,23,27H,9-10,13-16H2,1-3H3/t17-,21+,23-/m0/s1.
What are the key properties of methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-benzyl-3-[(3S,4R)-3-methoxypiperidin-4-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 153264020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).