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

C29H27N5O2 — CID 5221469

IUPAC6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
InChIInChI=1S/C29H27N5O2/c1-19-10-9-16-34-26(19)32-27-24(29(34)36)18-23(28(35)31-20(2)22-13-7-4-8-14-22)25(30)33(27)17-15-21-11-5-3-6-12-21/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,31,35)/b30-25+
InChIKeyMBQUYDUYHTXEFE-QCWLDUFUSA-N
MW477.57 g/mol
LogP4.17
Rot. Bonds6

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

6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 5221469) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID5221469
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
InChIInChI=1S/C29H27N5O2/c1-19-10-9-16-34-26(19)32-27-24(29(34)36)18-23(28(35)31-20(2)22-13-7-4-8-14-22)25(30)33(27)17-15-21-11-5-3-6-12-21/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,31,35)/b30-25+
InChIKeyMBQUYDUYHTXEFE-QCWLDUFUSA-N
XLogP4.17
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 5221469) is 6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is MBQUYDUYHTXEFE-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-19-10-9-16-34-26(19)32-27-24(29(34)36)18-23(28(35)31-20(2)22-13-7-4-8-14-22)25(30)33(27)17-15-21-11-5-3-6-12-21/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,31,35)/b30-25+.
What are the key properties of 6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 5221469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).