2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide

C21H19N5O4 — CID 126468375

IUPAC2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCc1cc2cc3c(cc2n2c(=O)n(CC(=O)Nc4cccc(C)n4)nc12)OCO3
InChIInChI=1S/C21H19N5O4/c1-3-13-7-14-8-16-17(30-11-29-16)9-15(14)26-20(13)24-25(21(26)28)10-19(27)23-18-6-4-5-12(2)22-18/h4-9H,3,10-11H2,1-2H3,(H,22,23,27)
InChIKeyZCLPAWLIAFNNBE-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.28
Rot. Bonds4

About 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide

2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 126468375) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID126468375
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCc1cc2cc3c(cc2n2c(=O)n(CC(=O)Nc4cccc(C)n4)nc12)OCO3
InChIInChI=1S/C21H19N5O4/c1-3-13-7-14-8-16-17(30-11-29-16)9-15(14)26-20(13)24-25(21(26)28)10-19(27)23-18-6-4-5-12(2)22-18/h4-9H,3,10-11H2,1-2H3,(H,22,23,27)
InChIKeyZCLPAWLIAFNNBE-UHFFFAOYSA-N
XLogP2.28
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide (CID 126468375) is 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide is CCc1cc2cc3c(cc2n2c(=O)n(CC(=O)Nc4cccc(C)n4)nc12)OCO3.
What is the InChIKey of 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is ZCLPAWLIAFNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-13-7-14-8-16-17(30-11-29-16)9-15(14)26-20(13)24-25(21(26)28)10-19(27)23-18-6-4-5-12(2)22-18/h4-9H,3,10-11H2,1-2H3,(H,22,23,27).
What are the key properties of 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide?
2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 405.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-3-oxo-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,7,9,11(15)-pentaen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 126468375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).