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

C29H40FN5O2 — CID 50992721

IUPACN-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
SMILESCCCC(=O)N1CCc2c(nc(C)n2C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIInChI=1S/C29H40FN5O2/c1-4-6-29(37)33-13-12-28-27(18-33)31-19(2)35(28)25-16-23-9-10-24(17-25)34(23)14-11-26(32-20(3)36)21-7-5-8-22(30)15-21/h5,7-8,15,23-26H,4,6,9-14,16-18H2,1-3H3,(H,32,36)/t23-,24+,25?,26-/m0/s1
InChIKeyGROFPPUYVVUDRM-HLMSNRGBSA-N
MW509.67 g/mol
LogP4.45
Rot. Bonds8

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

N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide (PubChem CID 50992721) has the molecular formula C29H40FN5O2 and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
PubChem CID50992721
Molecular FormulaC29H40FN5O2
Molecular Weight509.67 g/mol
Exact Mass509.32
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
SMILESCCCC(=O)N1CCc2c(nc(C)n2C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIInChI=1S/C29H40FN5O2/c1-4-6-29(37)33-13-12-28-27(18-33)31-19(2)35(28)25-16-23-9-10-24(17-25)34(23)14-11-26(32-20(3)36)21-7-5-8-22(30)15-21/h5,7-8,15,23-26H,4,6,9-14,16-18H2,1-3H3,(H,32,36)/t23-,24+,25?,26-/m0/s1
InChIKeyGROFPPUYVVUDRM-HLMSNRGBSA-N
XLogP4.45
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide (CID 50992721) is N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide is CCCC(=O)N1CCc2c(nc(C)n2C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide?
The InChIKey is GROFPPUYVVUDRM-HLMSNRGBSA-N. The full InChI is InChI=1S/C29H40FN5O2/c1-4-6-29(37)33-13-12-28-27(18-33)31-19(2)35(28)25-16-23-9-10-24(17-25)34(23)14-11-26(32-20(3)36)21-7-5-8-22(30)15-21/h5,7-8,15,23-26H,4,6,9-14,16-18H2,1-3H3,(H,32,36)/t23-,24+,25?,26-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide?
N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide has a molecular weight of 509.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide is sourced from PubChem (CID 50992721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).