14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

C23H20N2O2S — CID 11326698

IUPAC14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESCN(C)CCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C23H20N2O2S/c1-24(2)12-5-13-25-22(26)16-9-8-15-14-6-3-4-7-18(14)28-19-11-10-17(23(25)27)20(16)21(15)19/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyOZXJJNODTJEUTM-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.27
Rot. Bonds4

About 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (PubChem CID 11326698) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.

Molecular Properties

Compound Name14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
PubChem CID11326698
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESCN(C)CCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C23H20N2O2S/c1-24(2)12-5-13-25-22(26)16-9-8-15-14-6-3-4-7-18(14)28-19-11-10-17(23(25)27)20(16)21(15)19/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyOZXJJNODTJEUTM-UHFFFAOYSA-N
XLogP4.27
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The IUPAC name of 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (CID 11326698) is 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.
What is the SMILES notation for 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The canonical SMILES for 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is CN(C)CCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34.
What is the InChIKey of 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The InChIKey is OZXJJNODTJEUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-24(2)12-5-13-25-22(26)16-9-8-15-14-6-3-4-7-18(14)28-19-11-10-17(23(25)27)20(16)21(15)19/h3-4,6-11H,5,12-13H2,1-2H3.
What are the key properties of 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione has a molecular weight of 388.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is sourced from PubChem (CID 11326698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).