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

C25H29FN4O2 — CID 138479663

IUPACmethyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cccc(F)c4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C25H29FN4O2/c1-16-6-7-20-21(29(16)25(31)32-2)8-9-22-24(20)28-23(15-17-4-3-5-18(26)14-17)30(22)19-10-12-27-13-11-19/h3-5,8-9,14,16,19,27H,6-7,10-13,15H2,1-2H3/t16-/m0/s1
InChIKeyWMGLULGRNMDYNY-INIZCTEOSA-N
MW436.53 g/mol
LogP4.60
Rot. Bonds3

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

methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479663) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479663
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Namemethyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cccc(F)c4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C25H29FN4O2/c1-16-6-7-20-21(29(16)25(31)32-2)8-9-22-24(20)28-23(15-17-4-3-5-18(26)14-17)30(22)19-10-12-27-13-11-19/h3-5,8-9,14,16,19,27H,6-7,10-13,15H2,1-2H3/t16-/m0/s1
InChIKeyWMGLULGRNMDYNY-INIZCTEOSA-N
XLogP4.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479663) is methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4cccc(F)c4)n3C3CCNCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is WMGLULGRNMDYNY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16-6-7-20-21(29(16)25(31)32-2)8-9-22-24(20)28-23(15-17-4-3-5-18(26)14-17)30(22)19-10-12-27-13-11-19/h3-5,8-9,14,16,19,27H,6-7,10-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-[(3-fluorophenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).