N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide

C20H23N5O2 — CID 50754031

IUPACN-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
SMILESCC(C)CNC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2
InChIInChI=1S/C20H23N5O2/c1-13(2)11-21-17(26)12-24-16-10-6-9-15(16)19(27)25-20(24)22-18(23-25)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,21,26)
InChIKeyCWDHAYXNSJOBAE-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.82
Rot. Bonds5

About N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide

N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide (PubChem CID 50754031) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
PubChem CID50754031
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
SMILESCC(C)CNC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2
InChIInChI=1S/C20H23N5O2/c1-13(2)11-21-17(26)12-24-16-10-6-9-15(16)19(27)25-20(24)22-18(23-25)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,21,26)
InChIKeyCWDHAYXNSJOBAE-UHFFFAOYSA-N
XLogP1.82
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The IUPAC name of N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide (CID 50754031) is N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide is CC(C)CNC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2.
What is the InChIKey of N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
The InChIKey is CWDHAYXNSJOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13(2)11-21-17(26)12-24-16-10-6-9-15(16)19(27)25-20(24)22-18(23-25)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,21,26).
What are the key properties of N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide?
N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide has a molecular weight of 365.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide is sourced from PubChem (CID 50754031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).