5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one

C21H24N4O3S — CID 46872444

IUPAC5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one
SMILESCCN(CC)CCCOc1cc2ncn3c(=O)c4sccc4nc3c2cc1OC
InChIInChI=1S/C21H24N4O3S/c1-4-24(5-2)8-6-9-28-18-12-16-14(11-17(18)27-3)20-23-15-7-10-29-19(15)21(26)25(20)13-22-16/h7,10-13H,4-6,8-9H2,1-3H3
InChIKeyCYHSAELIIQSEGT-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.58
Rot. Bonds8

About 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one

5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one (PubChem CID 46872444) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one.

Molecular Properties

Compound Name5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one
PubChem CID46872444
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one
SMILESCCN(CC)CCCOc1cc2ncn3c(=O)c4sccc4nc3c2cc1OC
InChIInChI=1S/C21H24N4O3S/c1-4-24(5-2)8-6-9-28-18-12-16-14(11-17(18)27-3)20-23-15-7-10-29-19(15)21(26)25(20)13-22-16/h7,10-13H,4-6,8-9H2,1-3H3
InChIKeyCYHSAELIIQSEGT-UHFFFAOYSA-N
XLogP3.58
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one?
The IUPAC name of 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one (CID 46872444) is 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one.
What is the SMILES notation for 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one?
The canonical SMILES for 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one is CCN(CC)CCCOc1cc2ncn3c(=O)c4sccc4nc3c2cc1OC.
What is the InChIKey of 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one?
The InChIKey is CYHSAELIIQSEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-24(5-2)8-6-9-28-18-12-16-14(11-17(18)27-3)20-23-15-7-10-29-19(15)21(26)25(20)13-22-16/h7,10-13H,4-6,8-9H2,1-3H3.
What are the key properties of 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one?
5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one has a molecular weight of 412.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one is sourced from PubChem (CID 46872444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).