N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

C28H39N5O2 — CID 50992639

IUPACN-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
SMILESCCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
InChIInChI=1S/C28H39N5O2/c1-4-28(35)31-14-12-26-27(18-31)33(19(2)29-26)24-16-22-10-11-23(17-24)32(22)15-13-25(30-20(3)34)21-8-6-5-7-9-21/h5-9,22-25H,4,10-18H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1
InChIKeyILBKALWUNNHXFE-NPZNXQLHSA-N
MW477.65 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (PubChem CID 50992639) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
PubChem CID50992639
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC NameN-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
SMILESCCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
InChIInChI=1S/C28H39N5O2/c1-4-28(35)31-14-12-26-27(18-31)33(19(2)29-26)24-16-22-10-11-23(17-24)32(22)15-13-25(30-20(3)34)21-8-6-5-7-9-21/h5-9,22-25H,4,10-18H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1
InChIKeyILBKALWUNNHXFE-NPZNXQLHSA-N
XLogP3.92
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (CID 50992639) is N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is CCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1.
What is the InChIKey of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
The InChIKey is ILBKALWUNNHXFE-NPZNXQLHSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-4-28(35)31-14-12-26-27(18-31)33(19(2)29-26)24-16-22-10-11-23(17-24)32(22)15-13-25(30-20(3)34)21-8-6-5-7-9-21/h5-9,22-25H,4,10-18H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1.
What are the key properties of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide has a molecular weight of 477.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 50992639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).