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

C24H24N4O3S — CID 1390052

IUPAC7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc2n1C1CCCC1
InChIInChI=1S/C24H24N4O3S/c1-15-9-11-18(12-10-15)32(30,31)20-14-19-23(28(21(20)25)17-7-3-4-8-17)26-22-16(2)6-5-13-27(22)24(19)29/h5-6,9-14,17,25H,3-4,7-8H2,1-2H3/b25-21-
InChIKeyQIKQDNLOFVFZDV-DAFNUICNSA-N
MW448.55 g/mol
LogP3.69
Rot. Bonds3

About 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1390052) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1390052
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc2n1C1CCCC1
InChIInChI=1S/C24H24N4O3S/c1-15-9-11-18(12-10-15)32(30,31)20-14-19-23(28(21(20)25)17-7-3-4-8-17)26-22-16(2)6-5-13-27(22)24(19)29/h5-6,9-14,17,25H,3-4,7-8H2,1-2H3/b25-21-
InChIKeyQIKQDNLOFVFZDV-DAFNUICNSA-N
XLogP3.69
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.69
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 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1390052) is 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-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 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is QIKQDNLOFVFZDV-DAFNUICNSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-9-11-18(12-10-15)32(30,31)20-14-19-23(28(21(20)25)17-7-3-4-8-17)26-22-16(2)6-5-13-27(22)24(19)29/h5-6,9-14,17,25H,3-4,7-8H2,1-2H3/b25-21-.
What are the key properties of 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1390052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).