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-(pyridin-2-ylmethyl)butanamide

C21H23N5O3 — CID 20884126

IUPAC4-(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-(pyridin-2-ylmethyl)butanamide
SMILESCCc1nn(CCCC(=O)NCc2ccccn2)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C21H23N5O3/c1-3-19-24-25(10-6-8-20(27)23-13-15-7-4-5-9-22-15)21(28)17-12-18-16(26(17)19)11-14(2)29-18/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,23,27)
InChIKeyAXNLRZINOAMMKG-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.60
Rot. Bonds7

About 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-(pyridin-2-ylmethyl)butanamide

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-(pyridin-2-ylmethyl)butanamide (PubChem CID 20884126) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 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-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(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-(pyridin-2-ylmethyl)butanamide
PubChem CID20884126
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-(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-(pyridin-2-ylmethyl)butanamide
SMILESCCc1nn(CCCC(=O)NCc2ccccn2)c(=O)c2cc3oc(C)cc3n12
InChIInChI=1S/C21H23N5O3/c1-3-19-24-25(10-6-8-20(27)23-13-15-7-4-5-9-22-15)21(28)17-12-18-16(26(17)19)11-14(2)29-18/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,23,27)
InChIKeyAXNLRZINOAMMKG-UHFFFAOYSA-N
XLogP2.60
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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-(pyridin-2-ylmethyl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 16885051
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-(3-phenylindazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 20877648
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 45493872
N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
N-(furan-2-ylmethyl)-4-(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 20893626
3-(4-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 87039778
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 35322613
N'-[4-(5-methylfuran-2-yl)phenyl]-N-(pyridin-2-ylmethyl)butanediamide
CID 3845207

Frequently Asked Questions

What is the IUPAC name of 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-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 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-(pyridin-2-ylmethyl)butanamide (CID 20884126) is 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-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for 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-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 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-(pyridin-2-ylmethyl)butanamide is CCc1nn(CCCC(=O)NCc2ccccn2)c(=O)c2cc3oc(C)cc3n12.
What is the InChIKey of 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-(pyridin-2-ylmethyl)butanamide?
The InChIKey is AXNLRZINOAMMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-19-24-25(10-6-8-20(27)23-13-15-7-4-5-9-22-15)21(28)17-12-18-16(26(17)19)11-14(2)29-18/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,23,27).
What are the key properties of 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-(pyridin-2-ylmethyl)butanamide?
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-(pyridin-2-ylmethyl)butanamide has a molecular weight of 393.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 20884126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).