6-imino-7-(2-methoxyethyl)-N-[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

C25H27N5O4 — CID 664239

IUPAC6-imino-7-(2-methoxyethyl)-N-[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)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCOC
InChIInChI=1S/C25H27N5O4/c1-16-5-4-12-30-22(16)28-23-20(25(30)32)15-19(21(26)29(23)13-14-33-2)24(31)27-11-10-17-6-8-18(34-3)9-7-17/h4-9,12,15,26H,10-11,13-14H2,1-3H3,(H,27,31)/b26-21+
InChIKeyHIGMRBBLEDYYLJ-YYADALCUSA-N
MW461.52 g/mol
LogP2.06
Rot. Bonds8

About 6-imino-7-(2-methoxyethyl)-N-[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

6-imino-7-(2-methoxyethyl)-N-[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 664239) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6-imino-7-(2-methoxyethyl)-N-[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 Name6-imino-7-(2-methoxyethyl)-N-[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 CID664239
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name6-imino-7-(2-methoxyethyl)-N-[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)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCOC
InChIInChI=1S/C25H27N5O4/c1-16-5-4-12-30-22(16)28-23-20(25(30)32)15-19(21(26)29(23)13-14-33-2)24(31)27-11-10-17-6-8-18(34-3)9-7-17/h4-9,12,15,26H,10-11,13-14H2,1-3H3,(H,27,31)/b26-21+
InChIKeyHIGMRBBLEDYYLJ-YYADALCUSA-N
XLogP2.06
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-7-(2-methoxyethyl)-N-[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 6-imino-7-(2-methoxyethyl)-N-[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 664239) is 6-imino-7-(2-methoxyethyl)-N-[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 6-imino-7-(2-methoxyethyl)-N-[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 6-imino-7-(2-methoxyethyl)-N-[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)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCOC.
What is the InChIKey of 6-imino-7-(2-methoxyethyl)-N-[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 HIGMRBBLEDYYLJ-YYADALCUSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16-5-4-12-30-22(16)28-23-20(25(30)32)15-19(21(26)29(23)13-14-33-2)24(31)27-11-10-17-6-8-18(34-3)9-7-17/h4-9,12,15,26H,10-11,13-14H2,1-3H3,(H,27,31)/b26-21+.
What are the key properties of 6-imino-7-(2-methoxyethyl)-N-[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?
6-imino-7-(2-methoxyethyl)-N-[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 461.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-(2-methoxyethyl)-N-[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 664239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).