5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride

C25H28ClN5O3S — CID 22869270

IUPAC5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
SMILESCCn1c(=O)n(CCC2NC[C@@H]3CCc4c(OC)cccc4[C@H]23)c(=O)c2sc3nccnc3c21.Cl
InChIInChI=1S/C25H27N5O3S.ClH/c1-3-29-21-20-23(27-11-10-26-20)34-22(21)24(31)30(25(29)32)12-9-17-19-14(13-28-17)7-8-15-16(19)5-4-6-18(15)33-2;/h4-6,10-11,14,17,19,28H,3,7-9,12-13H2,1-2H3;1H/t14-,17?,19+;/m0./s1
InChIKeyYLQCCAFAZDFCOK-SRVZRUGZSA-N
MW514.05 g/mol
LogP3.33
Rot. Bonds5

About 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride

5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride (PubChem CID 22869270) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride.

Molecular Properties

Compound Name5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
PubChem CID22869270
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC Name5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
SMILESCCn1c(=O)n(CCC2NC[C@@H]3CCc4c(OC)cccc4[C@H]23)c(=O)c2sc3nccnc3c21.Cl
InChIInChI=1S/C25H27N5O3S.ClH/c1-3-29-21-20-23(27-11-10-26-20)34-22(21)24(31)30(25(29)32)12-9-17-19-14(13-28-17)7-8-15-16(19)5-4-6-18(15)33-2;/h4-6,10-11,14,17,19,28H,3,7-9,12-13H2,1-2H3;1H/t14-,17?,19+;/m0./s1
InChIKeyYLQCCAFAZDFCOK-SRVZRUGZSA-N
XLogP3.33
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The IUPAC name of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride (CID 22869270) is 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride.
What is the SMILES notation for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The canonical SMILES for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride is CCn1c(=O)n(CCC2NC[C@@H]3CCc4c(OC)cccc4[C@H]23)c(=O)c2sc3nccnc3c21.Cl.
What is the InChIKey of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The InChIKey is YLQCCAFAZDFCOK-SRVZRUGZSA-N. The full InChI is InChI=1S/C25H27N5O3S.ClH/c1-3-29-21-20-23(27-11-10-26-20)34-22(21)24(31)30(25(29)32)12-9-17-19-14(13-28-17)7-8-15-16(19)5-4-6-18(15)33-2;/h4-6,10-11,14,17,19,28H,3,7-9,12-13H2,1-2H3;1H/t14-,17?,19+;/m0./s1.
What are the key properties of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride has a molecular weight of 514.05 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-3-ethyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride is sourced from PubChem (CID 22869270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).