5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one

C27H25N3O2 — CID 127028416

IUPAC5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
SMILESCOc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIInChI=1S/C27H25N3O2/c1-17-14-20(12-13-28-17)19-6-10-23-21(16-19)7-11-24-26(27(23)31)29-25(30(24)2)15-18-4-8-22(32-3)9-5-18/h4-6,8-10,12-14,16H,7,11,15H2,1-3H3
InChIKeySUMIJYNXFQNURM-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.72
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one

5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one (PubChem CID 127028416) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
PubChem CID127028416
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
SMILESCOc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIInChI=1S/C27H25N3O2/c1-17-14-20(12-13-28-17)19-6-10-23-21(16-19)7-11-24-26(27(23)31)29-25(30(24)2)15-18-4-8-22(32-3)9-5-18/h4-6,8-10,12-14,16H,7,11,15H2,1-3H3
InChIKeySUMIJYNXFQNURM-UHFFFAOYSA-N
XLogP4.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one (CID 127028416) is 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one is COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
The InChIKey is SUMIJYNXFQNURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-17-14-20(12-13-28-17)19-6-10-23-21(16-19)7-11-24-26(27(23)31)29-25(30(24)2)15-18-4-8-22(32-3)9-5-18/h4-6,8-10,12-14,16H,7,11,15H2,1-3H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one has a molecular weight of 423.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one is sourced from PubChem (CID 127028416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).