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

C29H27N5O3 — CID 3290280

IUPACN-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-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)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C29H27N5O3/c1-19-7-6-15-34-26(19)32-27-24(29(34)36)17-23(28(35)31-18-21-8-4-3-5-9-21)25(30)33(27)16-14-20-10-12-22(37-2)13-11-20/h3-13,15,17,30H,14,16,18H2,1-2H3,(H,31,35)/b30-25+
InChIKeyXUQVJYSUIKHVLG-QCWLDUFUSA-N
MW493.57 g/mol
LogP3.62
Rot. Bonds7

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

N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3290280) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3290280
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC NameN-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-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)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C29H27N5O3/c1-19-7-6-15-34-26(19)32-27-24(29(34)36)17-23(28(35)31-18-21-8-4-3-5-9-21)25(30)33(27)16-14-20-10-12-22(37-2)13-11-20/h3-13,15,17,30H,14,16,18H2,1-2H3,(H,31,35)/b30-25+
InChIKeyXUQVJYSUIKHVLG-QCWLDUFUSA-N
XLogP3.62
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3290280) is N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-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 N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-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)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is XUQVJYSUIKHVLG-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-19-7-6-15-34-26(19)32-27-24(29(34)36)17-23(28(35)31-18-21-8-4-3-5-9-21)25(30)33(27)16-14-20-10-12-22(37-2)13-11-20/h3-13,15,17,30H,14,16,18H2,1-2H3,(H,31,35)/b30-25+.
What are the key properties of N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3290280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).