17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one

C20H21N3O3S — CID 155523563

IUPAC17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one
SMILESCOc1cc2c3sc4ncccc4c(=O)c3n(CCN(C)C)c2cc1OC
InChIInChI=1S/C20H21N3O3S/c1-22(2)8-9-23-14-11-16(26-4)15(25-3)10-13(14)19-17(23)18(24)12-6-5-7-21-20(12)27-19/h5-7,10-11H,8-9H2,1-4H3
InChIKeySQPPWDRUTKIGJC-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.34
Rot. Bonds5

About 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one

17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one (PubChem CID 155523563) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one.

Molecular Properties

Compound Name17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one
PubChem CID155523563
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one
SMILESCOc1cc2c3sc4ncccc4c(=O)c3n(CCN(C)C)c2cc1OC
InChIInChI=1S/C20H21N3O3S/c1-22(2)8-9-23-14-11-16(26-4)15(25-3)10-13(14)19-17(23)18(24)12-6-5-7-21-20(12)27-19/h5-7,10-11H,8-9H2,1-4H3
InChIKeySQPPWDRUTKIGJC-UHFFFAOYSA-N
XLogP3.34
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
The IUPAC name of 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one (CID 155523563) is 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one.
What is the SMILES notation for 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
The canonical SMILES for 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one is COc1cc2c3sc4ncccc4c(=O)c3n(CCN(C)C)c2cc1OC.
What is the InChIKey of 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
The InChIKey is SQPPWDRUTKIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22(2)8-9-23-14-11-16(26-4)15(25-3)10-13(14)19-17(23)18(24)12-6-5-7-21-20(12)27-19/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(dimethylamino)ethyl]-13,14-dimethoxy-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one is sourced from PubChem (CID 155523563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).