5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride

C19H28Cl2N4OS — CID 24844991

IUPAC5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride
SMILESCCN(CC)CCCn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-6-22(7-2)9-8-10-23-14(5)21-16-15-12(3)11-13(4)20-18(15)25-17(16)19(23)24;;/h11H,6-10H2,1-5H3;2*1H
InChIKeyMARAPRVVMCITHZ-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.51
Rot. Bonds6

About 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride

5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride (PubChem CID 24844991) has the molecular formula C19H28Cl2N4OS and a molecular weight of 431.43 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride.

Molecular Properties

Compound Name5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride
PubChem CID24844991
Molecular FormulaC19H28Cl2N4OS
Molecular Weight431.43 g/mol
Exact Mass430.14
IUPAC Name5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride
SMILESCCN(CC)CCCn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-6-22(7-2)9-8-10-23-14(5)21-16-15-12(3)11-13(4)20-18(15)25-17(16)19(23)24;;/h11H,6-10H2,1-5H3;2*1H
InChIKeyMARAPRVVMCITHZ-UHFFFAOYSA-N
XLogP4.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride?
The IUPAC name of 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride (CID 24844991) is 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride.
What is the SMILES notation for 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride?
The canonical SMILES for 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride is CCN(CC)CCCn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O.Cl.Cl.
What is the InChIKey of 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride?
The InChIKey is MARAPRVVMCITHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2ClH/c1-6-22(7-2)9-8-10-23-14(5)21-16-15-12(3)11-13(4)20-18(15)25-17(16)19(23)24;;/h11H,6-10H2,1-5H3;2*1H.
What are the key properties of 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride?
5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride has a molecular weight of 431.43 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride is sourced from PubChem (CID 24844991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).