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

C29H38FN5O3 — CID 11511991

IUPACmethyl 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
SMILESCOC(=O)N1CCc2c(nc(C)n2C2C[C@@H]3CC[C@@H](C2)N3C[C@H]2CN(C(C)=O)C[C@@H]2c2cccc(F)c2)C1
InChIInChI=1S/C29H38FN5O3/c1-18-31-27-17-32(29(37)38-3)10-9-28(27)35(18)25-12-23-7-8-24(13-25)34(23)15-21-14-33(19(2)36)16-26(21)20-5-4-6-22(30)11-20/h4-6,11,21,23-26H,7-10,12-17H2,1-3H3/t21-,23+,24+,26-/m1/s1
InChIKeyVUYJDFJYAQYACO-BPEMXEAKSA-N
MW523.65 g/mol
LogP3.89
Rot. Bonds4

About 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

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 (PubChem CID 11511991) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID11511991
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCc2c(nc(C)n2C2C[C@@H]3CC[C@@H](C2)N3C[C@H]2CN(C(C)=O)C[C@@H]2c2cccc(F)c2)C1
InChIInChI=1S/C29H38FN5O3/c1-18-31-27-17-32(29(37)38-3)10-9-28(27)35(18)25-12-23-7-8-24(13-25)34(23)15-21-14-33(19(2)36)16-26(21)20-5-4-6-22(30)11-20/h4-6,11,21,23-26H,7-10,12-17H2,1-3H3/t21-,23+,24+,26-/m1/s1
InChIKeyVUYJDFJYAQYACO-BPEMXEAKSA-N
XLogP3.89
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCc2c(nc(C)n2C2C[C@@H]3CC[C@@H](C2)N3C[C@H]2CN(C(C)=O)C[C@@H]2c2cccc(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is VUYJDFJYAQYACO-BPEMXEAKSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-18-31-27-17-32(29(37)38-3)10-9-28(27)35(18)25-12-23-7-8-24(13-25)34(23)15-21-14-33(19(2)36)16-26(21)20-5-4-6-22(30)11-20/h4-6,11,21,23-26H,7-10,12-17H2,1-3H3/t21-,23+,24+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.65 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11511991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).