1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

C19H25N3O3 — CID 23604351

IUPAC1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25N3O3/c1-4-16(23)22-18(13-5-6-14(24-2)15(11-13)25-3)19-17(20-22)12-7-9-21(19)10-8-12/h5-6,11-12,18-19H,4,7-10H2,1-3H3
InChIKeyRIYHXSJYVZFMQO-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.45
Rot. Bonds4

About 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 23604351) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID23604351
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25N3O3/c1-4-16(23)22-18(13-5-6-14(24-2)15(11-13)25-3)19-17(20-22)12-7-9-21(19)10-8-12/h5-6,11-12,18-19H,4,7-10H2,1-3H3
InChIKeyRIYHXSJYVZFMQO-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 23604351) is 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is RIYHXSJYVZFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-16(23)22-18(13-5-6-14(24-2)15(11-13)25-3)19-17(20-22)12-7-9-21(19)10-8-12/h5-6,11-12,18-19H,4,7-10H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 23604351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).