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

C27H37N5O3 — CID 50992641

IUPACmethyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
InChIInChI=1S/C27H37N5O3/c1-18-28-25-11-13-30(27(34)35-3)17-26(25)32(18)23-15-21-9-10-22(16-23)31(21)14-12-24(29-19(2)33)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,29,33)/t21-,22+,23?,24-/m0/s1
InChIKeyPGZOJXIIMKNLJD-UZLDWMDBSA-N
MW479.63 g/mol
LogP3.75
Rot. Bonds6

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

methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 50992641) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-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 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID50992641
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Namemethyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
InChIInChI=1S/C27H37N5O3/c1-18-28-25-11-13-30(27(34)35-3)17-26(25)32(18)23-15-21-9-10-22(16-23)31(21)14-12-24(29-19(2)33)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,29,33)/t21-,22+,23?,24-/m0/s1
InChIKeyPGZOJXIIMKNLJD-UZLDWMDBSA-N
XLogP3.75
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-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 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-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 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 50992641) is methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-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 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-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 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1.
What is the InChIKey of methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PGZOJXIIMKNLJD-UZLDWMDBSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-18-28-25-11-13-30(27(34)35-3)17-26(25)32(18)23-15-21-9-10-22(16-23)31(21)14-12-24(29-19(2)33)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,29,33)/t21-,22+,23?,24-/m0/s1.
What are the key properties of methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-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 479.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-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 50992641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).