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

C23H26N4O3 — CID 20884078

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-(1-phenylethyl)butanamide
SMILESCCc1nn(C(CC)C(=O)NC(C)c2ccccc2)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C23H26N4O3/c1-5-17(22(28)24-15(4)16-10-8-7-9-11-16)27-23(29)19-13-20-18(12-14(3)30-20)26(19)21(6-2)25-27/h7-13,15,17H,5-6H2,1-4H3,(H,24,28)
InChIKeyOCYSNWKULSKVCM-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.94
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-(1-phenylethyl)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-(1-phenylethyl)butanamide (PubChem CID 20884078) 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-(1-phenylethyl)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-(1-phenylethyl)butanamide
PubChem CID20884078
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-(1-phenylethyl)butanamide
SMILESCCc1nn(C(CC)C(=O)NC(C)c2ccccc2)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C23H26N4O3/c1-5-17(22(28)24-15(4)16-10-8-7-9-11-16)27-23(29)19-13-20-18(12-14(3)30-20)26(19)21(6-2)25-27/h7-13,15,17H,5-6H2,1-4H3,(H,24,28)
InChIKeyOCYSNWKULSKVCM-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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-(1-phenylethyl)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-[(2-methylphenyl)methyl]butanamide
CID 20893800
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)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92701310
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-(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)propanamide
CID 20885621
2-methyl-4-(2-methylprop-2-enyl)-N-[(1R)-1-phenylethyl]furo[3,2-b]pyrrole-5-carboxamide
CID 7112861
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
2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid
CID 53212558
2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid
CID 53212574
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
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
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

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-(1-phenylethyl)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-(1-phenylethyl)butanamide (CID 20884078) 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-(1-phenylethyl)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-(1-phenylethyl)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-(1-phenylethyl)butanamide is CCc1nn(C(CC)C(=O)NC(C)c2ccccc2)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-(1-phenylethyl)butanamide?
The InChIKey is OCYSNWKULSKVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-17(22(28)24-15(4)16-10-8-7-9-11-16)27-23(29)19-13-20-18(12-14(3)30-20)26(19)21(6-2)25-27/h7-13,15,17H,5-6H2,1-4H3,(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-(1-phenylethyl)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-(1-phenylethyl)butanamide has a molecular weight of 406.49 g/mol, XLogP of 3.94, 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-(1-phenylethyl)butanamide is sourced from PubChem (CID 20884078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).