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

C23H21N5O2 — CID 3729147

IUPAC6-imino-2-oxo-7-(2-phenylethyl)-N-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)NCC=C)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIInChI=1S/C23H21N5O2/c1-2-12-25-22(29)17-15-18-21(26-19-10-6-7-13-27(19)23(18)30)28(20(17)24)14-11-16-8-4-3-5-9-16/h2-10,13,15,24H,1,11-12,14H2,(H,25,29)/b24-20+
InChIKeyIICAGGNFZFDGBC-HIXSDJFHSA-N
MW399.45 g/mol
LogP2.29
Rot. Bonds6

About 6-imino-2-oxo-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3729147) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-imino-2-oxo-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3729147
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name6-imino-2-oxo-7-(2-phenylethyl)-N-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)NCC=C)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIInChI=1S/C23H21N5O2/c1-2-12-25-22(29)17-15-18-21(26-19-10-6-7-13-27(19)23(18)30)28(20(17)24)14-11-16-8-4-3-5-9-16/h2-10,13,15,24H,1,11-12,14H2,(H,25,29)/b24-20+
InChIKeyIICAGGNFZFDGBC-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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Frequently Asked Questions

What is the IUPAC name of 6-imino-2-oxo-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3729147) is 6-imino-2-oxo-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-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)NCC=C)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-2-oxo-7-(2-phenylethyl)-N-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 IICAGGNFZFDGBC-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-2-12-25-22(29)17-15-18-21(26-19-10-6-7-13-27(19)23(18)30)28(20(17)24)14-11-16-8-4-3-5-9-16/h2-10,13,15,24H,1,11-12,14H2,(H,25,29)/b24-20+.
What are the key properties of 6-imino-2-oxo-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-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-7-(2-phenylethyl)-N-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 3729147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).