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

C23H23N5O4 — CID 22869284

IUPAC5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4c(oc5nccnc54)c3=O)[C@@H]21
InChIInChI=1S/C23H23N5O4/c1-31-16-4-2-3-14-13(16)6-5-12-11-26-15(17(12)14)7-10-28-22(29)20-18(27-23(28)30)19-21(32-20)25-9-8-24-19/h2-4,8-9,12,15,17,26H,5-7,10-11H2,1H3,(H,27,30)/t12-,15?,17+/m0/s1
InChIKeyBVIRABKVCQQWPU-CZZJGDGRSA-N
MW433.47 g/mol
LogP1.94
Rot. Bonds4

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

5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 22869284) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 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]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

Compound Name5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
PubChem CID22869284
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4c(oc5nccnc54)c3=O)[C@@H]21
InChIInChI=1S/C23H23N5O4/c1-31-16-4-2-3-14-13(16)6-5-12-11-26-15(17(12)14)7-10-28-22(29)20-18(27-23(28)30)19-21(32-20)25-9-8-24-19/h2-4,8-9,12,15,17,26H,5-7,10-11H2,1H3,(H,27,30)/t12-,15?,17+/m0/s1
InChIKeyBVIRABKVCQQWPU-CZZJGDGRSA-N
XLogP1.94
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione 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]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The IUPAC name of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 22869284) is 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.
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]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The canonical SMILES for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is COc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4c(oc5nccnc54)c3=O)[C@@H]21.
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]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The InChIKey is BVIRABKVCQQWPU-CZZJGDGRSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-31-16-4-2-3-14-13(16)6-5-12-11-26-15(17(12)14)7-10-28-22(29)20-18(27-23(28)30)19-21(32-20)25-9-8-24-19/h2-4,8-9,12,15,17,26H,5-7,10-11H2,1H3,(H,27,30)/t12-,15?,17+/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]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 433.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 22869284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).