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

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

7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3553269) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name	7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID	3553269
Molecular Formula	C28H30N6O4
Molecular Weight	514.59 g/mol
Exact Mass	514.23
IUPAC Name	7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-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)NCCN2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc2c(c1)OCO2
InChI	InChI=1S/C28H30N6O4/c1-18-6-5-12-33-25(18)31-26-21(28(33)36)15-20(27(35)30-9-13-32-10-3-2-4-11-32)24(29)34(26)16-19-7-8-22-23(14-19)38-17-37-22/h5-8,12,14-15,29H,2-4,9-11,13,16-17H2,1H3,(H,30,35)/b29-24+
InChIKey	XTUHZZIZRKIKKN-RMLRFSFXSA-N
XLogP	2.43
TPSA	113.95 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3553269) is 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-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-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-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)NCCN2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc2c(c1)OCO2.

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

The InChIKey is XTUHZZIZRKIKKN-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18-6-5-12-33-25(18)31-26-21(28(33)36)15-20(27(35)30-9-13-32-10-3-2-4-11-32)24(29)34(26)16-19-7-8-22-23(14-19)38-17-37-22/h5-8,12,14-15,29H,2-4,9-11,13,16-17H2,1H3,(H,30,35)/b29-24+.

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

7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3553269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).