8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C25H25N5OS — CID 2132539

IUPAC8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1
InChIInChI=1S/C25H25N5OS/c1-16-9-11-17(12-10-16)20-15-32-24-21(20)25(31)30-23(27-24)19-8-5-4-7-18(19)22(28-30)26-13-6-14-29(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,26,28)
InChIKeyQOPHDNPCVKIJEJ-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.80
Rot. Bonds6

About 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 2132539) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID2132539
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1
InChIInChI=1S/C25H25N5OS/c1-16-9-11-17(12-10-16)20-15-32-24-21(20)25(31)30-23(27-24)19-8-5-4-7-18(19)22(28-30)26-13-6-14-29(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,26,28)
InChIKeyQOPHDNPCVKIJEJ-UHFFFAOYSA-N
XLogP4.80
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 2132539) is 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1.
What is the InChIKey of 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is QOPHDNPCVKIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-16-9-11-17(12-10-16)20-15-32-24-21(20)25(31)30-23(27-24)19-8-5-4-7-18(19)22(28-30)26-13-6-14-29(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,26,28).
What are the key properties of 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 443.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)propylamino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 2132539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).