11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione

C24H23ClN4O3S — CID 101432033

IUPAC11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCN3C(=O)Cc4c(sc5ncc(Cl)nc45)C3=O)C[C@@H]21
InChIInChI=1S/C24H23ClN4O3S/c1-32-18-4-2-3-14-15(18)6-5-13-11-28(12-17(13)14)7-8-29-20(30)9-16-21-23(26-10-19(25)27-21)33-22(16)24(29)31/h2-4,10,13,17H,5-9,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyDMNLIQGPJTYFAJ-SUMWQHHRSA-N
MW482.99 g/mol
LogP3.54
Rot. Bonds4

About 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione

11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione (PubChem CID 101432033) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione
PubChem CID101432033
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCN3C(=O)Cc4c(sc5ncc(Cl)nc45)C3=O)C[C@@H]21
InChIInChI=1S/C24H23ClN4O3S/c1-32-18-4-2-3-14-15(18)6-5-13-11-28(12-17(13)14)7-8-29-20(30)9-16-21-23(26-10-19(25)27-21)33-22(16)24(29)31/h2-4,10,13,17H,5-9,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyDMNLIQGPJTYFAJ-SUMWQHHRSA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione with MolForge

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Related Compounds

3-[2-[(3aS,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
CID 10648541
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10718317
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
CID 10530731
3-[2-[(3aS,9bS)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 102005126
3-[3-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10601380
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 85101194
3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 10502807
(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
CID 10847615
N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
CID 10526419
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-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 21309017
(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54374242

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione?
The IUPAC name of 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione (CID 101432033) is 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione.
What is the SMILES notation for 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione?
The canonical SMILES for 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione is COc1cccc2c1CC[C@H]1CN(CCN3C(=O)Cc4c(sc5ncc(Cl)nc45)C3=O)C[C@@H]21.
What is the InChIKey of 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione?
The InChIKey is DMNLIQGPJTYFAJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-32-18-4-2-3-14-15(18)6-5-13-11-28(12-17(13)14)7-8-29-20(30)9-16-21-23(26-10-19(25)27-21)33-22(16)24(29)31/h2-4,10,13,17H,5-9,11-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione?
11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione has a molecular weight of 482.99 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione is sourced from PubChem (CID 101432033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).