N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C26H21N5O2 — CID 1310834

IUPACN,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C26H21N5O2/c27-23-20(25(32)28-16-18-9-3-1-4-10-18)15-21-24(31(23)17-19-11-5-2-6-12-19)29-22-13-7-8-14-30(22)26(21)33/h1-15,27H,16-17H2,(H,28,32)/b27-23+
InChIKeyLCJFVBZMLGLLNL-SLEBQGDGSA-N
MW435.49 g/mol
LogP3.11
Rot. Bonds5

About N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1310834) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1310834
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC NameN,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C26H21N5O2/c27-23-20(25(32)28-16-18-9-3-1-4-10-18)15-21-24(31(23)17-19-11-5-2-6-12-19)29-22-13-7-8-14-30(22)26(21)33/h1-15,27H,16-17H2,(H,28,32)/b27-23+
InChIKeyLCJFVBZMLGLLNL-SLEBQGDGSA-N
XLogP3.11
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-Benzyl-2-imino-1-(3-(4-morpholinyl)propyl)-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 652204
N-ethyl-2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 660368
2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid cyclopentylamide
CID 1077317
2-Imino-1-(2-methoxyethyl)-10-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 2930384
6-imino-2-oxo-N-(1-phenylethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151369
N-Allyl-2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 4370685
2-imino-10-methyl-5-oxo-1-phenethyl-N-(1-phenylethyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 5221469
7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1320906
[2-imino-5-oxo-1-benzyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-y l)]-N-(2-phenylethyl)carboxamide
CID 3711050
7-benzyl-6-imino-2-oxo-N-(3-phenylpropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965928
7-benzyl-13-chloro-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145968492
7-benzyl-6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145972389

Frequently Asked Questions

What is the IUPAC name of N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1310834) is N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1.
What is the InChIKey of N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is LCJFVBZMLGLLNL-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H21N5O2/c27-23-20(25(32)28-16-18-9-3-1-4-10-18)15-21-24(31(23)17-19-11-5-2-6-12-19)29-22-13-7-8-14-30(22)26(21)33/h1-15,27H,16-17H2,(H,28,32)/b27-23+.
What are the key properties of N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dibenzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1310834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).