methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

C28H34ClN3O9 — CID 123215268

About methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 123215268) has the molecular formula C28H34ClN3O9 and a molecular weight of 592.05 g/mol. Its IUPAC name is methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 123215268
• Molecular Formula: C28H34ClN3O9
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.20
• IUPAC Name: methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: COC(=O)C1CC2(CCc3c(c(COC(C)=O)nc4ccc(OC)c(Cl)c34)O2)CN1C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34ClN3O9/c1-15(33)39-13-18-24-16(22-17(31-18)7-8-20(37-5)23(22)29)9-10-28(40-24)11-19(25(35)38-6)32(14-28)21(34)12-30-26(36)41-27(2,3)4/h7-8,19H,9-14H2,1-6H3,(H,30,36)
• InChIKey: ZZVAVSGDTKEMNL-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 142.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (CID 123215268) is methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)C1CC2(CCc3c(c(COC(C)=O)nc4ccc(OC)c(Cl)c34)O2)CN1C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is ZZVAVSGDTKEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O9/c1-15(33)39-13-18-24-16(22-17(31-18)7-8-20(37-5)23(22)29)9-10-28(40-24)11-19(25(35)38-6)32(14-28)21(34)12-30-26(36)41-27(2,3)4/h7-8,19H,9-14H2,1-6H3,(H,30,36).

What are the key properties of methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 592.05 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(acetyloxymethyl)-10-chloro-9-methoxy-1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 123215268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).