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

C18H17N5O2 — CID 3151324

IUPAC6-imino-2-oxo-N,7-bis(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)n3ccccc3nc2n1CC=C
InChIInChI=1S/C18H17N5O2/c1-3-8-20-17(24)12-11-13-16(23(9-4-2)15(12)19)21-14-7-5-6-10-22(14)18(13)25/h3-7,10-11,19H,1-2,8-9H2,(H,20,24)/b19-15+
InChIKeyMZVRVMIDXVIDDI-XDJHFCHBSA-N
MW335.37 g/mol
LogP1.23
Rot. Bonds5

About 6-imino-2-oxo-N,7-bis(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,7-bis(prop-2-enyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151324) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 6-imino-2-oxo-N,7-bis(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,7-bis(prop-2-enyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151324
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name6-imino-2-oxo-N,7-bis(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)n3ccccc3nc2n1CC=C
InChIInChI=1S/C18H17N5O2/c1-3-8-20-17(24)12-11-13-16(23(9-4-2)15(12)19)21-14-7-5-6-10-22(14)18(13)25/h3-7,10-11,19H,1-2,8-9H2,(H,20,24)/b19-15+
InChIKeyMZVRVMIDXVIDDI-XDJHFCHBSA-N
XLogP1.23
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.23
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-N,7-bis(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,7-bis(prop-2-enyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151324) is 6-imino-2-oxo-N,7-bis(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,7-bis(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,7-bis(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)n3ccccc3nc2n1CC=C.
What is the InChIKey of 6-imino-2-oxo-N,7-bis(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 MZVRVMIDXVIDDI-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-3-8-20-17(24)12-11-13-16(23(9-4-2)15(12)19)21-14-7-5-6-10-22(14)18(13)25/h3-7,10-11,19H,1-2,8-9H2,(H,20,24)/b19-15+.
What are the key properties of 6-imino-2-oxo-N,7-bis(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,7-bis(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 335.37 g/mol, XLogP of 1.23, 5 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,7-bis(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 3151324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).