13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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

C21H23N5O2S — CID 1276155

IUPAC13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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
SMILESCc1sc2nc3c4ccccc4c(NCCN4CCOCC4)nn3c(=O)c2c1C
InChIInChI=1S/C21H23N5O2S/c1-13-14(2)29-20-17(13)21(27)26-19(23-20)16-6-4-3-5-15(16)18(24-26)22-7-8-25-9-11-28-12-10-25/h3-6H,7-12H2,1-2H3,(H,22,24)
InChIKeyJERGGDHAQHBACB-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.82
Rot. Bonds4

About 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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

13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 1276155) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 Name13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 CID1276155
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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
SMILESCc1sc2nc3c4ccccc4c(NCCN4CCOCC4)nn3c(=O)c2c1C
InChIInChI=1S/C21H23N5O2S/c1-13-14(2)29-20-17(13)21(27)26-19(23-20)16-6-4-3-5-15(16)18(24-26)22-7-8-25-9-11-28-12-10-25/h3-6H,7-12H2,1-2H3,(H,22,24)
InChIKeyJERGGDHAQHBACB-UHFFFAOYSA-N
XLogP2.82
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 1276155) is 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 Cc1sc2nc3c4ccccc4c(NCCN4CCOCC4)nn3c(=O)c2c1C.
What is the InChIKey of 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 JERGGDHAQHBACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13-14(2)29-20-17(13)21(27)26-19(23-20)16-6-4-3-5-15(16)18(24-26)22-7-8-25-9-11-28-12-10-25/h3-6H,7-12H2,1-2H3,(H,22,24).
What are the key properties of 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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?
13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 409.52 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-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 1276155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).