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

C23H21N5O2 — CID 3865242

IUPAC6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-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)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CC=C
InChIInChI=1S/C23H21N5O2/c1-2-13-28-20(24)17(22(29)25-12-11-16-8-4-3-5-9-16)15-18-21(28)26-19-10-6-7-14-27(19)23(18)30/h2-10,14-15,24H,1,11-13H2,(H,25,29)/b24-20+
InChIKeyCCTRKQDIJHPILE-HIXSDJFHSA-N
MW399.45 g/mol
LogP2.29
Rot. Bonds6

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

6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3865242) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3865242
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-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)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CC=C
InChIInChI=1S/C23H21N5O2/c1-2-13-28-20(24)17(22(29)25-12-11-16-8-4-3-5-9-16)15-18-21(28)26-19-10-6-7-14-27(19)23(18)30/h2-10,14-15,24H,1,11-13H2,(H,25,29)/b24-20+
InChIKeyCCTRKQDIJHPILE-HIXSDJFHSA-N
XLogP2.29
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-Imino-10-methyl-N-[2-(4-morpholinyl)ethyl]-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
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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
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[2-imino-5-oxo-1-benzyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-y l)]-N-(2-phenylethyl)carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3865242) is 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-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 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-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)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CC=C.
What is the InChIKey of 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is CCTRKQDIJHPILE-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-2-13-28-20(24)17(22(29)25-12-11-16-8-4-3-5-9-16)15-18-21(28)26-19-10-6-7-14-27(19)23(18)30/h2-10,14-15,24H,1,11-13H2,(H,25,29)/b24-20+.
What are the key properties of 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3865242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).