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

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

N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3653933) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name	N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID	3653933
Molecular Formula	C26H26N6O5
Molecular Weight	502.53 g/mol
Exact Mass	502.20
IUPAC Name	N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChI	InChI=1S/C26H26N6O5/c27-23-18(25(33)28-15-17-4-5-20-21(13-17)37-16-36-20)14-19-24(29-22-3-1-2-6-31(22)26(19)34)32(23)8-7-30-9-11-35-12-10-30/h1-6,13-14,27H,7-12,15-16H2,(H,28,33)/b27-23+
InChIKey	VEIVJOBTJQPXGZ-SLEBQGDGSA-N
XLogP	1.12
TPSA	123.18 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3653933) is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is VEIVJOBTJQPXGZ-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H26N6O5/c27-23-18(25(33)28-15-17-4-5-20-21(13-17)37-16-36-20)14-19-24(29-22-3-1-2-6-31(22)26(19)34)32(23)8-7-30-9-11-35-12-10-30/h1-6,13-14,27H,7-12,15-16H2,(H,28,33)/b27-23+.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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 502.53 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-morpholin-4-ylethyl)-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 3653933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).