8-(2-morpholin-4-ylethylamino)-13-phenyl-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

C25H23N5O2S — CID 982808

IUPAC8-(2-morpholin-4-ylethylamino)-13-phenyl-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
SMILESO=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIInChI=1S/C25H23N5O2S/c31-25-21-20(17-6-2-1-3-7-17)16-33-24(21)27-23-19-9-5-4-8-18(19)22(28-30(23)25)26-10-11-29-12-14-32-15-13-29/h1-9,16H,10-15H2,(H,26,28)
InChIKeyALFOLCNABIRFNY-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.87
Rot. Bonds5

About 8-(2-morpholin-4-ylethylamino)-13-phenyl-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-(2-morpholin-4-ylethylamino)-13-phenyl-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 982808) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 8-(2-morpholin-4-ylethylamino)-13-phenyl-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-(2-morpholin-4-ylethylamino)-13-phenyl-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 CID982808
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name8-(2-morpholin-4-ylethylamino)-13-phenyl-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
SMILESO=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIInChI=1S/C25H23N5O2S/c31-25-21-20(17-6-2-1-3-7-17)16-33-24(21)27-23-19-9-5-4-8-18(19)22(28-30(23)25)26-10-11-29-12-14-32-15-13-29/h1-9,16H,10-15H2,(H,26,28)
InChIKeyALFOLCNABIRFNY-UHFFFAOYSA-N
XLogP3.87
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-morpholin-4-ylethylamino)-13-phenyl-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-(2-morpholin-4-ylethylamino)-13-phenyl-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 982808) is 8-(2-morpholin-4-ylethylamino)-13-phenyl-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-(2-morpholin-4-ylethylamino)-13-phenyl-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-(2-morpholin-4-ylethylamino)-13-phenyl-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 O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12.
What is the InChIKey of 8-(2-morpholin-4-ylethylamino)-13-phenyl-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 ALFOLCNABIRFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-25-21-20(17-6-2-1-3-7-17)16-33-24(21)27-23-19-9-5-4-8-18(19)22(28-30(23)25)26-10-11-29-12-14-32-15-13-29/h1-9,16H,10-15H2,(H,26,28).
What are the key properties of 8-(2-morpholin-4-ylethylamino)-13-phenyl-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-(2-morpholin-4-ylethylamino)-13-phenyl-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 457.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-morpholin-4-ylethylamino)-13-phenyl-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 982808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).