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

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

6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 5178111) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name	6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID	5178111
Molecular Formula	C28H32N6O3
Molecular Weight	500.60 g/mol
Exact Mass	500.25
IUPAC Name	6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChI	InChI=1S/C28H32N6O3/c1-19-8-6-12-34-25(19)31-26-23(28(34)36)18-22(27(35)30-20(2)21-9-4-3-5-10-21)24(29)33(26)13-7-11-32-14-16-37-17-15-32/h3-6,8-10,12,18,20,29H,7,11,13-17H2,1-2H3,(H,30,35)/b29-24+
InChIKey	AKESOGUSCBNDIW-RMLRFSFXSA-N
XLogP	2.65
TPSA	104.72 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 5178111) is 6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-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 6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCCN1CCOCC1.

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

The InChIKey is AKESOGUSCBNDIW-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19-8-6-12-34-25(19)31-26-23(28(34)36)18-22(27(35)30-20(2)21-9-4-3-5-10-21)24(29)33(26)13-7-11-32-14-16-37-17-15-32/h3-6,8-10,12,18,20,29H,7,11,13-17H2,1-2H3,(H,30,35)/b29-24+.

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

6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 5178111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).