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

C26H28N6O3 — CID 652204

IUPACN-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H28N6O3/c27-23-20(25(33)28-18-19-7-2-1-3-8-19)17-21-24(29-22-9-4-5-11-31(22)26(21)34)32(23)12-6-10-30-13-15-35-16-14-30/h1-5,7-9,11,17,27H,6,10,12-16,18H2,(H,28,33)/b27-23+
InChIKeyDGGQFDVISLXJPQ-SLEBQGDGSA-N
MW472.55 g/mol
LogP1.78
Rot. Bonds7

About N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 652204) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID652204
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H28N6O3/c27-23-20(25(33)28-18-19-7-2-1-3-8-19)17-21-24(29-22-9-4-5-11-31(22)26(21)34)32(23)12-6-10-30-13-15-35-16-14-30/h1-5,7-9,11,17,27H,6,10,12-16,18H2,(H,28,33)/b27-23+
InChIKeyDGGQFDVISLXJPQ-SLEBQGDGSA-N
XLogP1.78
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.78
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 N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 652204) is N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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)n3ccccc3nc2n1CCCN1CCOCC1.
What is the InChIKey of N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is DGGQFDVISLXJPQ-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H28N6O3/c27-23-20(25(33)28-18-19-7-2-1-3-8-19)17-21-24(29-22-9-4-5-11-31(22)26(21)34)32(23)12-6-10-30-13-15-35-16-14-30/h1-5,7-9,11,17,27H,6,10,12-16,18H2,(H,28,33)/b27-23+.
What are the key properties of N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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 472.55 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-imino-7-(3-morpholin-4-ylpropyl)-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 652204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).