N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

C20H21N5O2 — CID 45496159

IUPACN-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCC(C)n1ncc2c(C(=O)Nc3ccc(C(N)=O)cc3)c3c(nc21)CCC3
InChIInChI=1S/C20H21N5O2/c1-11(2)25-19-15(10-22-25)17(14-4-3-5-16(14)24-19)20(27)23-13-8-6-12(7-9-13)18(21)26/h6-11H,3-5H2,1-2H3,(H2,21,26)(H,23,27)
InChIKeyOBXKNYNYJFHZJF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.85
Rot. Bonds4

About N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (PubChem CID 45496159) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
PubChem CID45496159
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCC(C)n1ncc2c(C(=O)Nc3ccc(C(N)=O)cc3)c3c(nc21)CCC3
InChIInChI=1S/C20H21N5O2/c1-11(2)25-19-15(10-22-25)17(14-4-3-5-16(14)24-19)20(27)23-13-8-6-12(7-9-13)18(21)26/h6-11H,3-5H2,1-2H3,(H2,21,26)(H,23,27)
InChIKeyOBXKNYNYJFHZJF-UHFFFAOYSA-N
XLogP2.85
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide with MolForge

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Related Compounds

4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 45493754
4-propan-2-yl-N-(pyridin-4-ylmethyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 45491366
4-propan-2-yl-N-(pyridin-2-ylmethyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 51052476
4-propan-2-yl-N-(pyridin-3-ylmethyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 51053780
N-[4-(carbamoylamino)phenyl]-6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 33152940
N-(4-carbamoyl-3-methylphenyl)-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56517165
N-(4-acetamidophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 42152657
4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 91823076
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572
methyl 4-(1,2,3,4-tetrahydroacridine-9-carbonylamino)benzoate
CID 9247815
butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
CID 42157480
1-propan-2-yl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24657561

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (CID 45496159) is N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is CC(C)n1ncc2c(C(=O)Nc3ccc(C(N)=O)cc3)c3c(nc21)CCC3.
What is the InChIKey of N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The InChIKey is OBXKNYNYJFHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-11(2)25-19-15(10-22-25)17(14-4-3-5-16(14)24-19)20(27)23-13-8-6-12(7-9-13)18(21)26/h6-11H,3-5H2,1-2H3,(H2,21,26)(H,23,27).
What are the key properties of N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is sourced from PubChem (CID 45496159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).