2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide

C21H31N5O4 — CID 42816462

IUPAC2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c2c(c(=O)n3nc(C(C)(C)C)cc13)CN(CC(C)C)C2=O
InChIInChI=1S/C21H31N5O4/c1-13(2)10-24-11-14-18(20(24)29)25(12-16(27)22-7-8-30-6)17-9-15(21(3,4)5)23-26(17)19(14)28/h9,13H,7-8,10-12H2,1-6H3,(H,22,27)
InChIKeyDZUXSVWBFGQTQP-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.17
Rot. Bonds7

About 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide

2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 42816462) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide
PubChem CID42816462
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c2c(c(=O)n3nc(C(C)(C)C)cc13)CN(CC(C)C)C2=O
InChIInChI=1S/C21H31N5O4/c1-13(2)10-24-11-14-18(20(24)29)25(12-16(27)22-7-8-30-6)17-9-15(21(3,4)5)23-26(17)19(14)28/h9,13H,7-8,10-12H2,1-6H3,(H,22,27)
InChIKeyDZUXSVWBFGQTQP-UHFFFAOYSA-N
XLogP1.17
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142564987
N-cyclopropyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142565135
2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
CID 136590448
N-(2-methoxyethyl)-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 2574488
2-tert-butyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82271513
N-ethyl-2-[5-(2-morpholin-4-ylethyl)-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide
CID 42816503
8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-(1,2-oxazol-3-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 166784799
N-cyclopropyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142564807
2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)-N-(2-methoxyethyl)acetamide
CID 82099535
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2-methoxyethyl)acetamide
CID 50761211
2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide
CID 2813828
N-(2-methoxyethyl)-5-(2-methylpropyl)-4-oxopyrazolo[1,5-a]quinoxaline-2-carboxamide
CID 53194364

Frequently Asked Questions

What is the IUPAC name of 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide (CID 42816462) is 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1c2c(c(=O)n3nc(C(C)(C)C)cc13)CN(CC(C)C)C2=O.
What is the InChIKey of 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is DZUXSVWBFGQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-13(2)10-24-11-14-18(20(24)29)25(12-16(27)22-7-8-30-6)17-9-15(21(3,4)5)23-26(17)19(14)28/h9,13H,7-8,10-12H2,1-6H3,(H,22,27).
What are the key properties of 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide?
2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 417.51 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 42816462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).