12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione

C18H18N4O2S — CID 11279669

IUPAC12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
SMILESCN(C)CCCN1C(=O)c2cccc3cc4nc(N)sc4c(c23)C1=O
InChIInChI=1S/C18H18N4O2S/c1-21(2)7-4-8-22-16(23)11-6-3-5-10-9-12-15(25-18(19)20-12)14(13(10)11)17(22)24/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,20)
InChIKeyDBXSWTFSVUMXJT-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.58
Rot. Bonds4

About 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione

12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione (PubChem CID 11279669) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione.

Molecular Properties

Compound Name12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
PubChem CID11279669
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
SMILESCN(C)CCCN1C(=O)c2cccc3cc4nc(N)sc4c(c23)C1=O
InChIInChI=1S/C18H18N4O2S/c1-21(2)7-4-8-22-16(23)11-6-3-5-10-9-12-15(25-18(19)20-12)14(13(10)11)17(22)24/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,20)
InChIKeyDBXSWTFSVUMXJT-UHFFFAOYSA-N
XLogP2.58
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
The IUPAC name of 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione (CID 11279669) is 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione.
What is the SMILES notation for 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
The canonical SMILES for 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione is CN(C)CCCN1C(=O)c2cccc3cc4nc(N)sc4c(c23)C1=O.
What is the InChIKey of 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
The InChIKey is DBXSWTFSVUMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21(2)7-4-8-22-16(23)11-6-3-5-10-9-12-15(25-18(19)20-12)14(13(10)11)17(22)24/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,20).
What are the key properties of 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione has a molecular weight of 354.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione is sourced from PubChem (CID 11279669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).