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

C25H27N5O4 — CID 2927731

IUPAC7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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)c3nc2n1CCOCCO
InChIInChI=1S/C25H27N5O4/c1-16-7-6-10-30-22(16)28-23-20(25(30)33)15-19(21(26)29(23)11-13-34-14-12-31)24(32)27-17(2)18-8-4-3-5-9-18/h3-10,15,17,26,31H,11-14H2,1-2H3,(H,27,32)/b26-21+
InChIKeyPEXYGTGBKFPLPU-YYADALCUSA-N
MW461.52 g/mol
LogP1.94
Rot. Bonds8

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

7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 2927731) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID2927731
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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)c3nc2n1CCOCCO
InChIInChI=1S/C25H27N5O4/c1-16-7-6-10-30-22(16)28-23-20(25(30)33)15-19(21(26)29(23)11-13-34-14-12-31)24(32)27-17(2)18-8-4-3-5-9-18/h3-10,15,17,26,31H,11-14H2,1-2H3,(H,27,32)/b26-21+
InChIKeyPEXYGTGBKFPLPU-YYADALCUSA-N
XLogP1.94
TPSA121.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 2927731) is 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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)c3nc2n1CCOCCO.
What is the InChIKey of 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is PEXYGTGBKFPLPU-YYADALCUSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16-7-6-10-30-22(16)28-23-20(25(30)33)15-19(21(26)29(23)11-13-34-14-12-31)24(32)27-17(2)18-8-4-3-5-9-18/h3-10,15,17,26,31H,11-14H2,1-2H3,(H,27,32)/b26-21+.
What are the key properties of 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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 461.52 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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 2927731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).