5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C23H21N5O3 — CID 98074981

IUPAC5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1cc(C(=O)N2Cc3nc4c(-c5ccccc5)c(C)[nH]n4c(=O)c3C2)c(=O)[nH]c1C
InChIInChI=1S/C23H21N5O3/c1-12-9-16(21(29)24-13(12)2)22(30)27-10-17-18(11-27)25-20-19(15-7-5-4-6-8-15)14(3)26-28(20)23(17)31/h4-9,26H,10-11H2,1-3H3,(H,24,29)
InChIKeyDLVZMICXVCPPMY-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.46
Rot. Bonds2

About 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 98074981) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID98074981
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1cc(C(=O)N2Cc3nc4c(-c5ccccc5)c(C)[nH]n4c(=O)c3C2)c(=O)[nH]c1C
InChIInChI=1S/C23H21N5O3/c1-12-9-16(21(29)24-13(12)2)22(30)27-10-17-18(11-27)25-20-19(15-7-5-4-6-8-15)14(3)26-28(20)23(17)31/h4-9,26H,10-11H2,1-3H3,(H,24,29)
InChIKeyDLVZMICXVCPPMY-UHFFFAOYSA-N
XLogP2.46
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 98074981) is 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1cc(C(=O)N2Cc3nc4c(-c5ccccc5)c(C)[nH]n4c(=O)c3C2)c(=O)[nH]c1C.
What is the InChIKey of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is DLVZMICXVCPPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-12-9-16(21(29)24-13(12)2)22(30)27-10-17-18(11-27)25-20-19(15-7-5-4-6-8-15)14(3)26-28(20)23(17)31/h4-9,26H,10-11H2,1-3H3,(H,24,29).
What are the key properties of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 415.45 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-methyl-10-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 98074981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).