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

C24H24N6O2 — CID 4510683

IUPAC6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-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)c3nc2n1-c1ccccc1
InChIInChI=1S/C24H24N6O2/c1-16-7-6-10-29-21(16)26-22-19(24(29)32)15-18(23(31)28-13-11-27(2)12-14-28)20(25)30(22)17-8-4-3-5-9-17/h3-10,15,25H,11-14H2,1-2H3/b25-20+
InChIKeyYOEJRXOKGHRQKC-LKUDQCMESA-N
MW428.50 g/mol
LogP1.81
Rot. Bonds2

About 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-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-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 4510683) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-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-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID4510683
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-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)c3nc2n1-c1ccccc1
InChIInChI=1S/C24H24N6O2/c1-16-7-6-10-29-21(16)26-22-19(24(29)32)15-18(23(31)28-13-11-27(2)12-14-28)20(25)30(22)17-8-4-3-5-9-17/h3-10,15,25H,11-14H2,1-2H3/b25-20+
InChIKeyYOEJRXOKGHRQKC-LKUDQCMESA-N
XLogP1.81
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenyl-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-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 4510683) is 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-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-phenyl-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-phenyl-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)c3nc2n1-c1ccccc1.
What is the InChIKey of 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is YOEJRXOKGHRQKC-LKUDQCMESA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-7-6-10-29-21(16)26-22-19(24(29)32)15-18(23(31)28-13-11-27(2)12-14-28)20(25)30(22)17-8-4-3-5-9-17/h3-10,15,25H,11-14H2,1-2H3/b25-20+.
What are the key properties of 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-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-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 428.50 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 4510683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).