ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride

C24H29ClN4O5 — CID 70204370

About ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride

ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride (PubChem CID 70204370) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
• PubChem CID: 70204370
• Molecular Formula: C24H29ClN4O5
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.18
• IUPAC Name: ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c[nH]c2[nH]c(=O)n(CCC3NC[C@@H]4CCc5c(OC)cccc5[C@H]34)c(=O)c12.Cl
• InChI: InChI=1S/C24H28N4O5.ClH/c1-3-33-23(30)16-12-26-21-20(16)22(29)28(24(31)27-21)10-9-17-19-13(11-25-17)7-8-14-15(19)5-4-6-18(14)32-2;/h4-6,12-13,17,19,25-26H,3,7-11H2,1-2H3,(H,27,31);1H/t13-,17?,19+;/m0./s1
• InChIKey: XMSJPRGZVRDWLO-QJXNTAPPSA-N
• XLogP: 2.33
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?

The IUPAC name of ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride (CID 70204370) is ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?

The canonical SMILES for ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1c[nH]c2[nH]c(=O)n(CCC3NC[C@@H]4CCc5c(OC)cccc5[C@H]34)c(=O)c12.Cl.

What is the InChIKey of ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?

The InChIKey is XMSJPRGZVRDWLO-QJXNTAPPSA-N. The full InChI is InChI=1S/C24H28N4O5.ClH/c1-3-33-23(30)16-12-26-21-20(16)22(29)28(24(31)27-21)10-9-17-19-13(11-25-17)7-8-14-15(19)5-4-6-18(14)32-2;/h4-6,12-13,17,19,25-26H,3,7-11H2,1-2H3,(H,27,31);1H/t13-,17?,19+;/m0./s1.

What are the key properties of ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?

ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 488.97 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 70204370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).