N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

C26H32N4O — CID 53325983

IUPACN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1
InChIInChI=1S/C26H32N4O/c1-18-27-25-10-6-7-11-26(25)30(18)23-16-21-12-13-22(17-23)29(21)15-14-24(28-19(2)31)20-8-4-3-5-9-20/h3-11,21-24H,12-17H2,1-2H3,(H,28,31)/t21-,22+,23?,24-/m0/s1
InChIKeyQVXHHQGBOHNEEA-UZLDWMDBSA-N
MW416.57 g/mol
LogP4.78
Rot. Bonds6

About N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (PubChem CID 53325983) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
PubChem CID53325983
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1
InChIInChI=1S/C26H32N4O/c1-18-27-25-10-6-7-11-26(25)30(18)23-16-21-12-13-22(17-23)29(21)15-14-24(28-19(2)31)20-8-4-3-5-9-20/h3-11,21-24H,12-17H2,1-2H3,(H,28,31)/t21-,22+,23?,24-/m0/s1
InChIKeyQVXHHQGBOHNEEA-UZLDWMDBSA-N
XLogP4.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (CID 53325983) is N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
The InChIKey is QVXHHQGBOHNEEA-UZLDWMDBSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-27-25-10-6-7-11-26(25)30(18)23-16-21-12-13-22(17-23)29(21)15-14-24(28-19(2)31)20-8-4-3-5-9-20/h3-11,21-24H,12-17H2,1-2H3,(H,28,31)/t21-,22+,23?,24-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?
N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 53325983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).