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

C26H31FN4O3 — CID 154593761

IUPACmethyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(F)c4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C26H31FN4O3/c1-16-4-6-19-21(30(16)26(32)34-3)7-8-22-25(19)29-24(31(22)18-10-12-28-13-11-18)15-17-5-9-23(33-2)20(27)14-17/h5,7-9,14,16,18,28H,4,6,10-13,15H2,1-3H3/t16-/m0/s1
InChIKeyIIQJFNGGCMPRBD-INIZCTEOSA-N
MW466.56 g/mol
LogP4.61
Rot. Bonds4

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

methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 154593761) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID154593761
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Namemethyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(F)c4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C26H31FN4O3/c1-16-4-6-19-21(30(16)26(32)34-3)7-8-22-25(19)29-24(31(22)18-10-12-28-13-11-18)15-17-5-9-23(33-2)20(27)14-17/h5,7-9,14,16,18,28H,4,6,10-13,15H2,1-3H3/t16-/m0/s1
InChIKeyIIQJFNGGCMPRBD-INIZCTEOSA-N
XLogP4.61
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 154593761) is methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(F)c4)n3C3CCNCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is IIQJFNGGCMPRBD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-16-4-6-19-21(30(16)26(32)34-3)7-8-22-25(19)29-24(31(22)18-10-12-28-13-11-18)15-17-5-9-23(33-2)20(27)14-17/h5,7-9,14,16,18,28H,4,6,10-13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 154593761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).