5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride

C26H29ClN4O3S — CID 22869247

IUPAC5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride
SMILESCCC(Cn1c(=O)[nH]c2c(sc3ncccc32)c1=O)C1NC[C@@H]2CCc3cccc(OC)c3[C@H]12.Cl
InChIInChI=1S/C26H28N4O3S.ClH/c1-3-14(21-20-16(12-28-21)10-9-15-6-4-8-18(33-2)19(15)20)13-30-25(31)23-22(29-26(30)32)17-7-5-11-27-24(17)34-23;/h4-8,11,14,16,20-21,28H,3,9-10,12-13H2,1-2H3,(H,29,32);1H/t14?,16-,20+,21?;/m0./s1
InChIKeyLDNJEBAOPFCVRG-PLSXOFEASA-N
MW513.06 g/mol
LogP4.07
Rot. Bonds5

About 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride

5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride (PubChem CID 22869247) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride.

Molecular Properties

Compound Name5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride
PubChem CID22869247
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Name5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride
SMILESCCC(Cn1c(=O)[nH]c2c(sc3ncccc32)c1=O)C1NC[C@@H]2CCc3cccc(OC)c3[C@H]12.Cl
InChIInChI=1S/C26H28N4O3S.ClH/c1-3-14(21-20-16(12-28-21)10-9-15-6-4-8-18(33-2)19(15)20)13-30-25(31)23-22(29-26(30)32)17-7-5-11-27-24(17)34-23;/h4-8,11,14,16,20-21,28H,3,9-10,12-13H2,1-2H3,(H,29,32);1H/t14?,16-,20+,21?;/m0./s1
InChIKeyLDNJEBAOPFCVRG-PLSXOFEASA-N
XLogP4.07
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride?
The IUPAC name of 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride (CID 22869247) is 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride.
What is the SMILES notation for 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride?
The canonical SMILES for 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride is CCC(Cn1c(=O)[nH]c2c(sc3ncccc32)c1=O)C1NC[C@@H]2CCc3cccc(OC)c3[C@H]12.Cl.
What is the InChIKey of 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride?
The InChIKey is LDNJEBAOPFCVRG-PLSXOFEASA-N. The full InChI is InChI=1S/C26H28N4O3S.ClH/c1-3-14(21-20-16(12-28-21)10-9-15-6-4-8-18(33-2)19(15)20)13-30-25(31)23-22(29-26(30)32)17-7-5-11-27-24(17)34-23;/h4-8,11,14,16,20-21,28H,3,9-10,12-13H2,1-2H3,(H,29,32);1H/t14?,16-,20+,21?;/m0./s1.
What are the key properties of 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride?
5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride has a molecular weight of 513.06 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride is sourced from PubChem (CID 22869247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).