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

C20H21N5O3 — CID 126458643

IUPAC2-(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
SMILESCCc1nn(C(CC)C(=O)NCc2ccccn2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H21N5O3/c1-3-14(19(26)22-12-13-7-5-6-9-21-13)25-20(27)16-11-17-15(8-10-28-17)24(16)18(4-2)23-25/h5-11,14H,3-4,12H2,1-2H3,(H,22,26)
InChIKeyVWJRXBNFTPZHJZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.47
Rot. Bonds6

About 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

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 (PubChem CID 126458643) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID126458643
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-(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
SMILESCCc1nn(C(CC)C(=O)NCc2ccccn2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H21N5O3/c1-3-14(19(26)22-12-13-7-5-6-9-21-13)25-20(27)16-11-17-15(8-10-28-17)24(16)18(4-2)23-25/h5-11,14H,3-4,12H2,1-2H3,(H,22,26)
InChIKeyVWJRXBNFTPZHJZ-UHFFFAOYSA-N
XLogP2.47
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 53199046
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 56723989
4-[(3,4-difluorophenyl)methyl]-N-(pyridin-2-ylmethyl)furo[3,2-b]pyrrole-5-carboxamide
CID 7289201
1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid
CID 142553634
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 122279906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn(C(CC)C(=O)NCc2ccccn2)c(=O)c2cc3occc3n12.
What is the InChIKey of 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?
The InChIKey is VWJRXBNFTPZHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-14(19(26)22-12-13-7-5-6-9-21-13)25-20(27)16-11-17-15(8-10-28-17)24(16)18(4-2)23-25/h5-11,14H,3-4,12H2,1-2H3,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 379.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126458643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).