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

C22H21N5O3 — CID 3151406

IUPACN-benzyl-6-imino-7-(2-methoxyethyl)-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)n3ccccc3nc2n1CCOC
InChIInChI=1S/C22H21N5O3/c1-30-12-11-27-19(23)16(21(28)24-14-15-7-3-2-4-8-15)13-17-20(27)25-18-9-5-6-10-26(18)22(17)29/h2-10,13,23H,11-12,14H2,1H3,(H,24,28)/b23-19+
InChIKeySDTJGFDQVMXURW-FCDQGJHFSA-N
MW403.44 g/mol
LogP1.71
Rot. Bonds6

About N-benzyl-6-imino-7-(2-methoxyethyl)-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-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151406) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-benzyl-6-imino-7-(2-methoxyethyl)-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-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151406
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-benzyl-6-imino-7-(2-methoxyethyl)-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)n3ccccc3nc2n1CCOC
InChIInChI=1S/C22H21N5O3/c1-30-12-11-27-19(23)16(21(28)24-14-15-7-3-2-4-8-15)13-17-20(27)25-18-9-5-6-10-26(18)22(17)29/h2-10,13,23H,11-12,14H2,1H3,(H,24,28)/b23-19+
InChIKeySDTJGFDQVMXURW-FCDQGJHFSA-N
XLogP1.71
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.71
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-methoxyethyl)-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-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151406) is N-benzyl-6-imino-7-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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)n3ccccc3nc2n1CCOC.
What is the InChIKey of N-benzyl-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is SDTJGFDQVMXURW-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-30-12-11-27-19(23)16(21(28)24-14-15-7-3-2-4-8-15)13-17-20(27)25-18-9-5-6-10-26(18)22(17)29/h2-10,13,23H,11-12,14H2,1H3,(H,24,28)/b23-19+.
What are the key properties of N-benzyl-6-imino-7-(2-methoxyethyl)-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-methoxyethyl)-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 403.44 g/mol, XLogP of 1.71, 6 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-methoxyethyl)-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 3151406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).