dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

C27H30N2O8 — CID 10075063

About dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (PubChem CID 10075063) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
• PubChem CID: 10075063
• Molecular Formula: C27H30N2O8
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
• SMILES: COC(=O)c1cc2c3c(cc(OCCCOC(C)=O)c2[nH]1)N(C(=O)OC)C[C@@H](OCc1ccccc1)C3
• InChI: InChI=1S/C27H30N2O8/c1-17(30)35-10-7-11-36-24-14-23-20(21-13-22(26(31)33-2)28-25(21)24)12-19(15-29(23)27(32)34-3)37-16-18-8-5-4-6-9-18/h4-6,8-9,13-14,19,28H,7,10-12,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: BKWTWVRJCYVRCO-IBGZPJMESA-N
• XLogP: 4.00
• TPSA: 116.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?

The IUPAC name of dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (CID 10075063) is dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.

What is the SMILES notation for dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?

The canonical SMILES for dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is COC(=O)c1cc2c3c(cc(OCCCOC(C)=O)c2[nH]1)N(C(=O)OC)C[C@@H](OCc1ccccc1)C3.

What is the InChIKey of dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?

The InChIKey is BKWTWVRJCYVRCO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N2O8/c1-17(30)35-10-7-11-36-24-14-23-20(21-13-22(26(31)33-2)28-25(21)24)12-19(15-29(23)27(32)34-3)37-16-18-8-5-4-6-9-18/h4-6,8-9,13-14,19,28H,7,10-12,15-16H2,1-3H3/t19-/m0/s1.

What are the key properties of dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?

dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate has a molecular weight of 510.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is sourced from PubChem (CID 10075063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).