methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate

C27H24N4O2 — CID 134439596

IUPACmethyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1
InChIInChI=1S/C27H24N4O2/c1-16-4-3-5-22(29-16)24-25(31-21-11-10-20(14-21)26(31)30-24)19-12-13-28-23(15-19)17-6-8-18(9-7-17)27(32)33-2/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3
InChIKeyOFSNALMJHLIAKY-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.59
Rot. Bonds4

About methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate

methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate (PubChem CID 134439596) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate
PubChem CID134439596
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Namemethyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1
InChIInChI=1S/C27H24N4O2/c1-16-4-3-5-22(29-16)24-25(31-21-11-10-20(14-21)26(31)30-24)19-12-13-28-23(15-19)17-6-8-18(9-7-17)27(32)33-2/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3
InChIKeyOFSNALMJHLIAKY-UHFFFAOYSA-N
XLogP5.59
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate (CID 134439596) is methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.
What is the InChIKey of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate?
The InChIKey is OFSNALMJHLIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-16-4-3-5-22(29-16)24-25(31-21-11-10-20(14-21)26(31)30-24)19-12-13-28-23(15-19)17-6-8-18(9-7-17)27(32)33-2/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3.
What are the key properties of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate?
methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate has a molecular weight of 436.52 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 134439596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).