17-[2-(dimethylamino)ethyl]-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

C18H17N3OS — CID 155568094

IUPAC17-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCn1c2ccccc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C18H17N3OS/c1-20(2)10-11-21-14-8-4-3-6-12(14)17-15(21)16(22)13-7-5-9-19-18(13)23-17/h3-9H,10-11H2,1-2H3
InChIKeyPOULYOWRCLSHGI-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.33
Rot. Bonds3

About 17-[2-(dimethylamino)ethyl]-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]-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 155568094) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 17-[2-(dimethylamino)ethyl]-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]-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 CID155568094
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name17-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCn1c2ccccc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C18H17N3OS/c1-20(2)10-11-21-14-8-4-3-6-12(14)17-15(21)16(22)13-7-5-9-19-18(13)23-17/h3-9H,10-11H2,1-2H3
InChIKeyPOULYOWRCLSHGI-UHFFFAOYSA-N
XLogP3.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[2-(dimethylamino)ethyl]-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]-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]-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 155568094) is 17-[2-(dimethylamino)ethyl]-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]-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]-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 CN(C)CCn1c2ccccc2c2sc3ncccc3c(=O)c21.
What is the InChIKey of 17-[2-(dimethylamino)ethyl]-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 POULYOWRCLSHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-20(2)10-11-21-14-8-4-3-6-12(14)17-15(21)16(22)13-7-5-9-19-18(13)23-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 17-[2-(dimethylamino)ethyl]-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]-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 323.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(dimethylamino)ethyl]-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 155568094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).