2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide

C23H26N4O3 — CID 20893800

IUPAC2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCc1nn(C(CC)C(=O)NCc2ccccc2C)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C23H26N4O3/c1-5-17(22(28)24-13-16-10-8-7-9-14(16)3)27-23(29)19-12-20-18(11-15(4)30-20)26(19)21(6-2)25-27/h7-12,17H,5-6,13H2,1-4H3,(H,24,28)
InChIKeyXEFKKYTXYWZLLC-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.69
Rot. Bonds6

About 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide

2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 20893800) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID20893800
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCc1nn(C(CC)C(=O)NCc2ccccc2C)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C23H26N4O3/c1-5-17(22(28)24-13-16-10-8-7-9-14(16)3)27-23(29)19-12-20-18(11-15(4)30-20)26(19)21(6-2)25-27/h7-12,17H,5-6,13H2,1-4H3,(H,24,28)
InChIKeyXEFKKYTXYWZLLC-UHFFFAOYSA-N
XLogP3.69
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide with MolForge

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Related Compounds

2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)butanamide
CID 20884078
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 126458643
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20893774
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 20893731
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893761
N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 20893557
N-tert-butyl-4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20884130
(2S)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)-N-[(2-methylphenyl)methyl]butanamide
CID 92706869
N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893793
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 20893743
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 95075046
12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 6623374

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide (CID 20893800) is 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide is CCc1nn(C(CC)C(=O)NCc2ccccc2C)c(=O)c2cc3oc(C)cc3n12.
What is the InChIKey of 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is XEFKKYTXYWZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-17(22(28)24-13-16-10-8-7-9-14(16)3)27-23(29)19-12-20-18(11-15(4)30-20)26(19)21(6-2)25-27/h7-12,17H,5-6,13H2,1-4H3,(H,24,28).
What are the key properties of 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide?
2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 406.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 20893800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).