5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one

C18H20N4O3 — CID 68929554

IUPAC5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
SMILESC=CCON1C(=O)N2Cc3c(cnn3Cc3ccc(OC)cc3)C1C2
InChIInChI=1S/C18H20N4O3/c1-3-8-25-22-17-12-20(18(22)23)11-16-15(17)9-19-21(16)10-13-4-6-14(24-2)7-5-13/h3-7,9,17H,1,8,10-12H2,2H3
InChIKeyKSRZGSIXLXIXHB-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.35
Rot. Bonds6

About 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one

5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one (PubChem CID 68929554) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
PubChem CID68929554
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
SMILESC=CCON1C(=O)N2Cc3c(cnn3Cc3ccc(OC)cc3)C1C2
InChIInChI=1S/C18H20N4O3/c1-3-8-25-22-17-12-20(18(22)23)11-16-15(17)9-19-21(16)10-13-4-6-14(24-2)7-5-13/h3-7,9,17H,1,8,10-12H2,2H3
InChIKeyKSRZGSIXLXIXHB-UHFFFAOYSA-N
XLogP2.35
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one (CID 68929554) is 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one is C=CCON1C(=O)N2Cc3c(cnn3Cc3ccc(OC)cc3)C1C2.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
The InChIKey is KSRZGSIXLXIXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-3-8-25-22-17-12-20(18(22)23)11-16-15(17)9-19-21(16)10-13-4-6-14(24-2)7-5-13/h3-7,9,17H,1,8,10-12H2,2H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one has a molecular weight of 340.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one is sourced from PubChem (CID 68929554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).