6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C24H31N7O3 — CID 5065248

IUPAC6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C24H31N7O3/c1-17-4-3-5-31-21(17)26-22-19(24(31)33)16-18(23(32)29-9-6-27(2)7-10-29)20(25)30(22)11-8-28-12-14-34-15-13-28/h3-5,16,25H,6-15H2,1-2H3/b25-20-
InChIKeyOIMNFIMAPFABQX-QQTULTPQSA-N
MW465.56 g/mol
LogP0.16
Rot. Bonds4

About 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 5065248) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID5065248
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C24H31N7O3/c1-17-4-3-5-31-21(17)26-22-19(24(31)33)16-18(23(32)29-9-6-27(2)7-10-29)20(25)30(22)11-8-28-12-14-34-15-13-28/h3-5,16,25H,6-15H2,1-2H3/b25-20-
InChIKeyOIMNFIMAPFABQX-QQTULTPQSA-N
XLogP0.16
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 5065248) is 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1/c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1.
What is the InChIKey of 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is OIMNFIMAPFABQX-QQTULTPQSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-17-4-3-5-31-21(17)26-22-19(24(31)33)16-18(23(32)29-9-6-27(2)7-10-29)20(25)30(22)11-8-28-12-14-34-15-13-28/h3-5,16,25H,6-15H2,1-2H3/b25-20-.
What are the key properties of 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 465.56 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 5065248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).