5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

C24H21N7O2 — CID 176628865

IUPAC5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
SMILES[C-]#[N+]Cn1cc2c3c(cccc31)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C2
InChIInChI=1S/C24H21N7O2/c1-25-14-31-13-16-12-17(24(33)30(2)18-9-6-10-19(31)21(16)18)26-23(32)22-27-20(28-29-22)11-15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,2H3,(H,26,32)(H,27,28,29)/t17-/m0/s1
InChIKeySGYPPIZESRMFSB-KRWDZBQOSA-N
MW439.48 g/mol
LogP2.54
Rot. Bonds5

About 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 176628865) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID176628865
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
SMILES[C-]#[N+]Cn1cc2c3c(cccc31)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C2
InChIInChI=1S/C24H21N7O2/c1-25-14-31-13-16-12-17(24(33)30(2)18-9-6-10-19(31)21(16)18)26-23(32)22-27-20(28-29-22)11-15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,2H3,(H,26,32)(H,27,28,29)/t17-/m0/s1
InChIKeySGYPPIZESRMFSB-KRWDZBQOSA-N
XLogP2.54
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628846
methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
CID 176628870
methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate
CID 176628984
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
CID 176628913
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-benzyl-N-[(6R)-2,4-dimethyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]azepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134255325
5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299404
5-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 157424635
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (CID 176628865) is 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is [C-]#[N+]Cn1cc2c3c(cccc31)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C2.
What is the InChIKey of 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is SGYPPIZESRMFSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-25-14-31-13-16-12-17(24(33)30(2)18-9-6-10-19(31)21(16)18)26-23(32)22-27-20(28-29-22)11-15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,2H3,(H,26,32)(H,27,28,29)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176628865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).