ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

About ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3775948) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Name	ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID	3775948
Molecular Formula	C27H26N4O7
Molecular Weight	518.53 g/mol
Exact Mass	518.18
IUPAC Name	ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES	CCOCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChI	InChI=1S/C27H26N4O7/c1-3-35-13-7-12-31-23-18(26(33)30-11-6-5-8-22(30)28-23)15-19(27(34)36-4-2)24(31)29-25(32)17-9-10-20-21(14-17)38-16-37-20/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3/b29-24+
InChIKey	WCUPVMQVMRJZHC-RMLRFSFXSA-N
XLogP	2.72
TPSA	122.72 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3775948) is ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is WCUPVMQVMRJZHC-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-3-35-13-7-12-31-23-18(26(33)30-11-6-5-8-22(30)28-23)15-19(27(34)36-4-2)24(31)29-25(32)17-9-10-20-21(14-17)38-16-37-20/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3/b29-24+.

What are the key properties of ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 518.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 3775948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).