2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide

C20H21N5O3 — CID 16670659

IUPAC2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCCn1c2cc(C)oc2c2cnn(C(C)C(=O)NCc3ccncc3)c(=O)c21
InChIInChI=1S/C20H21N5O3/c1-4-24-16-9-12(2)28-18(16)15-11-23-25(20(27)17(15)24)13(3)19(26)22-10-14-5-7-21-8-6-14/h5-9,11,13H,4,10H2,1-3H3,(H,22,26)
InChIKeyTWDCFOLLYOSBIV-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.54
Rot. Bonds5

About 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide

2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 16670659) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID16670659
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCCn1c2cc(C)oc2c2cnn(C(C)C(=O)NCc3ccncc3)c(=O)c21
InChIInChI=1S/C20H21N5O3/c1-4-24-16-9-12(2)28-18(16)15-11-23-25(20(27)17(15)24)13(3)19(26)22-10-14-5-7-21-8-6-14/h5-9,11,13H,4,10H2,1-3H3,(H,22,26)
InChIKeyTWDCFOLLYOSBIV-UHFFFAOYSA-N
XLogP2.54
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide (CID 16670659) is 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide is CCn1c2cc(C)oc2c2cnn(C(C)C(=O)NCc3ccncc3)c(=O)c21.
What is the InChIKey of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is TWDCFOLLYOSBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-4-24-16-9-12(2)28-18(16)15-11-23-25(20(27)17(15)24)13(3)19(26)22-10-14-5-7-21-8-6-14/h5-9,11,13H,4,10H2,1-3H3,(H,22,26).
What are the key properties of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 379.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 16670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).