3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride

C23H25Cl2N3O3 — CID 22861385

IUPAC3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)[C@@H]21.Cl
InChIInChI=1S/C23H24ClN3O3.ClH/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-18(21(13)16)9-10-27-22(28)17-8-6-14(24)11-19(17)26-23(27)29;/h2-4,6,8,11,13,18,21,25H,5,7,9-10,12H2,1H3,(H,26,29);1H/t13-,18?,21+;/m0./s1
InChIKeyXJVZPMTTXFRIKS-ACJODHRNSA-N
MW462.38 g/mol
LogP3.48
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride

3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 22861385) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
PubChem CID22861385
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)[C@@H]21.Cl
InChIInChI=1S/C23H24ClN3O3.ClH/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-18(21(13)16)9-10-27-22(28)17-8-6-14(24)11-19(17)26-23(27)29;/h2-4,6,8,11,13,18,21,25H,5,7,9-10,12H2,1H3,(H,26,29);1H/t13-,18?,21+;/m0./s1
InChIKeyXJVZPMTTXFRIKS-ACJODHRNSA-N
XLogP3.48
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride with MolForge

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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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride (CID 22861385) is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride.
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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride is COc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)[C@@H]21.Cl.
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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is XJVZPMTTXFRIKS-ACJODHRNSA-N. The full InChI is InChI=1S/C23H24ClN3O3.ClH/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-18(21(13)16)9-10-27-22(28)17-8-6-14(24)11-19(17)26-23(27)29;/h2-4,6,8,11,13,18,21,25H,5,7,9-10,12H2,1H3,(H,26,29);1H/t13-,18?,21+;/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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride?
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 462.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 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]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 22861385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).