2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C18H21N3O3 — CID 46226102

IUPAC2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2C1CNC3=O
InChIInChI=1S/C18H21N3O3/c1-11(22)20-8-3-6-14(20)18(24)21-9-7-12-4-2-5-13-16(12)15(21)10-19-17(13)23/h2,4-5,14-15H,3,6-10H2,1H3,(H,19,23)/t14-,15?/m0/s1
InChIKeyHKPNOYFEQNVNLD-MLCCFXAWSA-N
MW327.38 g/mol
LogP0.87
Rot. Bonds1

About 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 46226102) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID46226102
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2C1CNC3=O
InChIInChI=1S/C18H21N3O3/c1-11(22)20-8-3-6-14(20)18(24)21-9-7-12-4-2-5-13-16(12)15(21)10-19-17(13)23/h2,4-5,14-15H,3,6-10H2,1H3,(H,19,23)/t14-,15?/m0/s1
InChIKeyHKPNOYFEQNVNLD-MLCCFXAWSA-N
XLogP0.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 46226102) is 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2C1CNC3=O.
What is the InChIKey of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is HKPNOYFEQNVNLD-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11(22)20-8-3-6-14(20)18(24)21-9-7-12-4-2-5-13-16(12)15(21)10-19-17(13)23/h2,4-5,14-15H,3,6-10H2,1H3,(H,19,23)/t14-,15?/m0/s1.
What are the key properties of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 327.38 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 46226102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).