(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H30N3O2+ — CID 7686504

IUPAC(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[NH+](C2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C21H29N3O2/c1-3-4-17-5-6-20(26)24-13-16-11-18(21(17)24)14-23(12-16)19-7-9-22(10-8-19)15(2)25/h3-6,16,18-19H,7-14H2,1-2H3/p+1/b4-3+/t16-,18+/m0/s1
InChIKeyFVPGSGBAGJFGAX-NDIJEHHESA-O
MW356.49 g/mol
LogP0.89
Rot. Bonds2

About (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7686504) has the molecular formula C21H30N3O2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7686504
Molecular FormulaC21H30N3O2+
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[NH+](C2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C21H29N3O2/c1-3-4-17-5-6-20(26)24-13-16-11-18(21(17)24)14-23(12-16)19-7-9-22(10-8-19)15(2)25/h3-6,16,18-19H,7-14H2,1-2H3/p+1/b4-3+/t16-,18+/m0/s1
InChIKeyFVPGSGBAGJFGAX-NDIJEHHESA-O
XLogP0.89
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7686504) is (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-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-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C/C=C/c1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[NH+](C2CCN(C(C)=O)CC2)C1.
What is the InChIKey of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FVPGSGBAGJFGAX-NDIJEHHESA-O. The full InChI is InChI=1S/C21H29N3O2/c1-3-4-17-5-6-20(26)24-13-16-11-18(21(17)24)14-23(12-16)19-7-9-22(10-8-19)15(2)25/h3-6,16,18-19H,7-14H2,1-2H3/p+1/b4-3+/t16-,18+/m0/s1.
What are the key properties of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 356.49 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).