3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one

C23H25N3O2 — CID 22861397

IUPAC3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3cnc4ccccc4c3=O)[C@@H]21
InChIInChI=1S/C23H25N3O2/c1-28-21-8-4-6-17-16(21)10-9-15-13-24-20(22(15)17)11-12-26-14-25-19-7-3-2-5-18(19)23(26)27/h2-8,14-15,20,22,24H,9-13H2,1H3/t15-,20?,22+/m0/s1
InChIKeyGOWLFAKAKODHDJ-VCKPTYIASA-N
MW375.47 g/mol
LogP3.11
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one

3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one (PubChem CID 22861397) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one
PubChem CID22861397
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3cnc4ccccc4c3=O)[C@@H]21
InChIInChI=1S/C23H25N3O2/c1-28-21-8-4-6-17-16(21)10-9-15-13-24-20(22(15)17)11-12-26-14-25-19-7-3-2-5-18(19)23(26)27/h2-8,14-15,20,22,24H,9-13H2,1H3/t15-,20?,22+/m0/s1
InChIKeyGOWLFAKAKODHDJ-VCKPTYIASA-N
XLogP3.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 18664475
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 22861395
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione
CID 22869303
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 19064934
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19064778
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
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064930
methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
CID 19064893
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 22869209
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
N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
CID 18664465
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-12-methoxy-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
CID 22869235

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one (CID 22861397) is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one is COc1cccc2c1CC[C@H]1CNC(CCn3cnc4ccccc4c3=O)[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one?
The InChIKey is GOWLFAKAKODHDJ-VCKPTYIASA-N. The full InChI is InChI=1S/C23H25N3O2/c1-28-21-8-4-6-17-16(21)10-9-15-13-24-20(22(15)17)11-12-26-14-25-19-7-3-2-5-18(19)23(26)27/h2-8,14-15,20,22,24H,9-13H2,1H3/t15-,20?,22+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one?
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one has a molecular weight of 375.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 22861397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).