3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate

C34H30N2O7 — CID 102219896

IUPAC3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)N2c3ccccc3C=CC2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C34H30N2O7/c1-4-43-31(38)28-27(30(37)41-2)29(32(39)42-3)36-24-16-10-8-14-22(24)18-19-26(36)34(28)23-15-9-11-17-25(23)35(33(34)40)20-21-12-6-5-7-13-21/h5-19,26,28H,4,20H2,1-3H3/t26?,28-,34-/m1/s1
InChIKeyYZRQCHQTYGTDAM-HLMCVAQASA-N
MW578.62 g/mol
LogP4.17
Rot. Bonds6

About 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate

3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate (PubChem CID 102219896) has the molecular formula C34H30N2O7 and a molecular weight of 578.62 g/mol. Its IUPAC name is 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
PubChem CID102219896
Molecular FormulaC34H30N2O7
Molecular Weight578.62 g/mol
Exact Mass578.21
IUPAC Name3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)N2c3ccccc3C=CC2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C34H30N2O7/c1-4-43-31(38)28-27(30(37)41-2)29(32(39)42-3)36-24-16-10-8-14-22(24)18-19-26(36)34(28)23-15-9-11-17-25(23)35(33(34)40)20-21-12-6-5-7-13-21/h5-19,26,28H,4,20H2,1-3H3/t26?,28-,34-/m1/s1
InChIKeyYZRQCHQTYGTDAM-HLMCVAQASA-N
XLogP4.17
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate (CID 102219896) is 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate is CCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)N2c3ccccc3C=CC2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate?
The InChIKey is YZRQCHQTYGTDAM-HLMCVAQASA-N. The full InChI is InChI=1S/C34H30N2O7/c1-4-43-31(38)28-27(30(37)41-2)29(32(39)42-3)36-24-16-10-8-14-22(24)18-19-26(36)34(28)23-15-9-11-17-25(23)35(33(34)40)20-21-12-6-5-7-13-21/h5-19,26,28H,4,20H2,1-3H3/t26?,28-,34-/m1/s1.
What are the key properties of 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate?
3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate has a molecular weight of 578.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate is sourced from PubChem (CID 102219896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).