methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C33H40FN5O4 — CID 58861963

IUPACmethyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)OCc2ccccc2)c2cccc(F)c2)C1
InChIInChI=1S/C33H40FN5O4/c1-22-35-30-20-37(33(41)42-2)15-14-31(30)39(22)28-18-26-11-12-27(19-28)38(26)16-13-29(24-9-6-10-25(34)17-24)36-32(40)43-21-23-7-4-3-5-8-23/h3-10,17,26-29H,11-16,18-21H2,1-2H3,(H,36,40)/t26?,27?,28?,29-/m0/s1
InChIKeySVTRMYZSHJHNLS-VMYWCARFSA-N
MW589.71 g/mol
LogP5.68
Rot. Bonds8

About methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 58861963) has the molecular formula C33H40FN5O4 and a molecular weight of 589.71 g/mol. Its IUPAC name is methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID58861963
Molecular FormulaC33H40FN5O4
Molecular Weight589.71 g/mol
Exact Mass589.31
IUPAC Namemethyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)OCc2ccccc2)c2cccc(F)c2)C1
InChIInChI=1S/C33H40FN5O4/c1-22-35-30-20-37(33(41)42-2)15-14-31(30)39(22)28-18-26-11-12-27(19-28)38(26)16-13-29(24-9-6-10-25(34)17-24)36-32(40)43-21-23-7-4-3-5-8-23/h3-10,17,26-29H,11-16,18-21H2,1-2H3,(H,36,40)/t26?,27?,28?,29-/m0/s1
InChIKeySVTRMYZSHJHNLS-VMYWCARFSA-N
XLogP5.68
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

2,3-dihydroxybutanedioic acid;methyl 1-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 173180633
N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 11363952
N-[(1S)-1-(3-fluorophenyl)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 11237537
[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid
CID 68880009
N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-3,3,3-trifluoropropanamide
CID 68880323
methyl 1-[(1S,5S)-8-[[(3S,4S)-1-acetyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 11511991
N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 58861930
tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
CID 20609979
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide
CID 122668179
benzyl N-[1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 20758955
benzyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 59985516
methyl N-[(1S)-3-[8-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate
CID 59985530

Frequently Asked Questions

What is the IUPAC name of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 58861963) is methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)OCc2ccccc2)c2cccc(F)c2)C1.
What is the InChIKey of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is SVTRMYZSHJHNLS-VMYWCARFSA-N. The full InChI is InChI=1S/C33H40FN5O4/c1-22-35-30-20-37(33(41)42-2)15-14-31(30)39(22)28-18-26-11-12-27(19-28)38(26)16-13-29(24-9-6-10-25(34)17-24)36-32(40)43-21-23-7-4-3-5-8-23/h3-10,17,26-29H,11-16,18-21H2,1-2H3,(H,36,40)/t26?,27?,28?,29-/m0/s1.
What are the key properties of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 589.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 58861963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).