4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene

C23H25N3 — CID 58375469

IUPAC4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccccc1)C2C1=NC(C)=CC1
InChIInChI=1S/C23H25N3/c1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18/h3-5,7-8,11,17,19,22,25H,2,6,9-10,12-13H2,1H3
InChIKeyFPGJPIZKGVGCPM-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.11
Rot. Bonds2

About 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene

4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene (PubChem CID 58375469) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene.

Molecular Properties

Compound Name4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
PubChem CID58375469
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Name4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccccc1)C2C1=NC(C)=CC1
InChIInChI=1S/C23H25N3/c1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18/h3-5,7-8,11,17,19,22,25H,2,6,9-10,12-13H2,1H3
InChIKeyFPGJPIZKGVGCPM-UHFFFAOYSA-N
XLogP5.11
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The IUPAC name of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene (CID 58375469) is 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene.
What is the SMILES notation for 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The canonical SMILES for 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene is C=C1NN=C2C3=C1CCCC3CC(c1ccccc1)C2C1=NC(C)=CC1.
What is the InChIKey of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The InChIKey is FPGJPIZKGVGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3/c1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18/h3-5,7-8,11,17,19,22,25H,2,6,9-10,12-13H2,1H3.
What are the key properties of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene has a molecular weight of 343.47 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene is sourced from PubChem (CID 58375469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).