tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C17H25N3O3 — CID 155343330

IUPACtert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(=O)CCCC3
InChIInChI=1S/C17H25N3O3/c1-11-9-13-12(10-19(11)16(22)23-17(2,3)4)15-14(21)7-5-6-8-20(15)18-13/h11H,5-10H2,1-4H3
InChIKeyCVKQHZQKSDXONV-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.93
Rot. Bonds

About tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155343330) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155343330
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(=O)CCCC3
InChIInChI=1S/C17H25N3O3/c1-11-9-13-12(10-19(11)16(22)23-17(2,3)4)15-14(21)7-5-6-8-20(15)18-13/h11H,5-10H2,1-4H3
InChIKeyCVKQHZQKSDXONV-UHFFFAOYSA-N
XLogP2.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 145434960
tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155728016
tert-butyl (5R,11R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 166018731
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
tert-butyl (5R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341541
5-O-tert-butyl 3-O-ethyl (6R)-2-[2-(chloromethyl)prop-2-enyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 145435028
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
tert-butyl (6S)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 154631016
tert-butyl (6S)-6-methyl-3-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 155131416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155343330) is tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(=O)CCCC3.
What is the InChIKey of tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is CVKQHZQKSDXONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-9-13-12(10-19(11)16(22)23-17(2,3)4)15-14(21)7-5-6-8-20(15)18-13/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155343330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).