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

C29H27N5O2 — CID 3435589

IUPAC6-imino-11-methyl-2-oxo-N,7-bis(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)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
InChIInChI=1S/C29H27N5O2/c1-20-9-8-17-34-26(20)32-27-24(29(34)36)19-23(28(35)31-16-14-21-10-4-2-5-11-21)25(30)33(27)18-15-22-12-6-3-7-13-22/h2-13,17,19,30H,14-16,18H2,1H3,(H,31,35)/b30-25+
InChIKeyRGISMPXRXHCVTE-QCWLDUFUSA-N
MW477.57 g/mol
LogP3.65
Rot. Bonds7

About 6-imino-11-methyl-2-oxo-N,7-bis(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,7-bis(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3435589) 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,7-bis(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,7-bis(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3435589
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name6-imino-11-methyl-2-oxo-N,7-bis(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)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
InChIInChI=1S/C29H27N5O2/c1-20-9-8-17-34-26(20)32-27-24(29(34)36)19-23(28(35)31-16-14-21-10-4-2-5-11-21)25(30)33(27)18-15-22-12-6-3-7-13-22/h2-13,17,19,30H,14-16,18H2,1H3,(H,31,35)/b30-25+
InChIKeyRGISMPXRXHCVTE-QCWLDUFUSA-N
XLogP3.65
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.65
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,7-bis(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,7-bis(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3435589) is 6-imino-11-methyl-2-oxo-N,7-bis(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,7-bis(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,7-bis(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)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-N,7-bis(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is RGISMPXRXHCVTE-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-20-9-8-17-34-26(20)32-27-24(29(34)36)19-23(28(35)31-16-14-21-10-4-2-5-11-21)25(30)33(27)18-15-22-12-6-3-7-13-22/h2-13,17,19,30H,14-16,18H2,1H3,(H,31,35)/b30-25+.
What are the key properties of 6-imino-11-methyl-2-oxo-N,7-bis(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,7-bis(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 3.65, 7 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,7-bis(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 3435589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).