1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate

C32H35N3O6 — CID 11387372

IUPAC1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)N2
InChIInChI=1S/C32H35N3O6/c1-39-30(36)24-14-15-28-26(19-24)29-25(16-18-35(29)32(38)41-21-23-11-6-3-7-12-23)27(34-28)13-8-17-33-31(37)40-20-22-9-4-2-5-10-22/h2-7,9-12,14-15,19,25,27,29,34H,8,13,16-18,20-21H2,1H3,(H,33,37)/t25-,27-,29-/m0/s1
InChIKeyPEKUJTJZHHBDCL-RWPDHJIBSA-N
MW557.65 g/mol
LogP5.67
Rot. Bonds9

About 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate

1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate (PubChem CID 11387372) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
PubChem CID11387372
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)N2
InChIInChI=1S/C32H35N3O6/c1-39-30(36)24-14-15-28-26(19-24)29-25(16-18-35(29)32(38)41-21-23-11-6-3-7-12-23)27(34-28)13-8-17-33-31(37)40-20-22-9-4-2-5-10-22/h2-7,9-12,14-15,19,25,27,29,34H,8,13,16-18,20-21H2,1H3,(H,33,37)/t25-,27-,29-/m0/s1
InChIKeyPEKUJTJZHHBDCL-RWPDHJIBSA-N
XLogP5.67
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The IUPAC name of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate (CID 11387372) is 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The canonical SMILES for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate is COC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)OCc1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)N2.
What is the InChIKey of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
The InChIKey is PEKUJTJZHHBDCL-RWPDHJIBSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-39-30(36)24-14-15-28-26(19-24)29-25(16-18-35(29)32(38)41-21-23-11-6-3-7-12-23)27(34-28)13-8-17-33-31(37)40-20-22-9-4-2-5-10-22/h2-7,9-12,14-15,19,25,27,29,34H,8,13,16-18,20-21H2,1H3,(H,33,37)/t25-,27-,29-/m0/s1.
What are the key properties of 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate?
1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate has a molecular weight of 557.65 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate is sourced from PubChem (CID 11387372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).