(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H32N3O2+ — CID 50904085

IUPAC(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC[C@H]1CCCCN1C(=O)/C=C/C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H31N3O2/c1-2-19-7-3-4-12-24(19)21(26)10-6-11-23-14-17-13-18(16-23)20-8-5-9-22(27)25(20)15-17/h5-6,8-10,17-19H,2-4,7,11-16H2,1H3/p+1/b10-6+/t17-,18+,19-/m0/s1
InChIKeyNXYDOSYNVDPZMX-BRWOIHGSSA-O
MW370.52 g/mol
LogP1.20
Rot. Bonds4

About (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 50904085) has the molecular formula C22H32N3O2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID50904085
Molecular FormulaC22H32N3O2+
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC[C@H]1CCCCN1C(=O)/C=C/C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H31N3O2/c1-2-19-7-3-4-12-24(19)21(26)10-6-11-23-14-17-13-18(16-23)20-8-5-9-22(27)25(20)15-17/h5-6,8-10,17-19H,2-4,7,11-16H2,1H3/p+1/b10-6+/t17-,18+,19-/m0/s1
InChIKeyNXYDOSYNVDPZMX-BRWOIHGSSA-O
XLogP1.20
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 50904085) is (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC[C@H]1CCCCN1C(=O)/C=C/C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NXYDOSYNVDPZMX-BRWOIHGSSA-O. The full InChI is InChI=1S/C22H31N3O2/c1-2-19-7-3-4-12-24(19)21(26)10-6-11-23-14-17-13-18(16-23)20-8-5-9-22(27)25(20)15-17/h5-6,8-10,17-19H,2-4,7,11-16H2,1H3/p+1/b10-6+/t17-,18+,19-/m0/s1.
What are the key properties of (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 370.52 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 50904085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).