2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

C21H25N5O2 — CID 95074463

IUPAC2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cnn2c(=O)c3c(n(C)c12)CCNC3
InChIInChI=1S/C21H25N5O2/c1-14(8-9-15-6-4-3-5-7-15)24-19(27)17-13-23-26-20(17)25(2)18-10-11-22-12-16(18)21(26)28/h3-7,13-14,22H,8-12H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyGYGGTUXUJWYRTO-AWEZNQCLSA-N
MW379.46 g/mol
LogP1.43
Rot. Bonds5

About 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (PubChem CID 95074463) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
PubChem CID95074463
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cnn2c(=O)c3c(n(C)c12)CCNC3
InChIInChI=1S/C21H25N5O2/c1-14(8-9-15-6-4-3-5-7-15)24-19(27)17-13-23-26-20(17)25(2)18-10-11-22-12-16(18)21(26)28/h3-7,13-14,22H,8-12H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyGYGGTUXUJWYRTO-AWEZNQCLSA-N
XLogP1.43
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide with MolForge

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Related Compounds

2-methyl-8-oxo-N-(4-phenylbutan-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53088354
8,8-dimethyl-6-oxo-N-(4-phenylbutan-2-yl)-7,9-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide
CID 53097649
3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
11-benzyl-N-cycloheptyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053659
2-methyl-1,3-dioxo-N-(4-phenylbutan-2-yl)isoindole-5-carboxamide
CID 51157933
3-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564201
1-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 43995808
2,3-dimethyl-5-oxo-N-(4-phenylbutan-2-yl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248437
11-benzyl-N-[2-(diethylamino)ethyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053673
5-(4-ethylphenyl)-N-(4-phenylbutan-2-yl)-1H-pyrazole-4-carboxamide
CID 71824394
5-(4-ethylphenyl)-N-[(2S)-4-phenylbutan-2-yl]-1H-pyrazole-4-carboxamide
CID 95795191
11-benzyl-N-(furan-2-ylmethyl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The IUPAC name of 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (CID 95074463) is 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.
What is the SMILES notation for 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The canonical SMILES for 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1cnn2c(=O)c3c(n(C)c12)CCNC3.
What is the InChIKey of 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The InChIKey is GYGGTUXUJWYRTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(8-9-15-6-4-3-5-7-15)24-19(27)17-13-23-26-20(17)25(2)18-10-11-22-12-16(18)21(26)28/h3-7,13-14,22H,8-12H2,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is sourced from PubChem (CID 95074463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).