ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C34H30N2O8 — CID 100832263

IUPACethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C34H30N2O8/c1-5-42-33(40)34(19-35)29-17-13-22-8-6-7-9-26(22)36(29)31(32(39)23-10-14-25(15-11-23)43-20(2)37)30(34)24-12-16-27(44-21(3)38)28(18-24)41-4/h6-18,29-31H,5H2,1-4H3/t29-,30-,31+,34-/m0/s1
InChIKeyQMHDHWVBSKKDIG-YIRKGERQSA-N
MW594.62 g/mol
LogP4.87
Rot. Bonds8

About ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 100832263) has the molecular formula C34H30N2O8 and a molecular weight of 594.62 g/mol. Its IUPAC name is ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID100832263
Molecular FormulaC34H30N2O8
Molecular Weight594.62 g/mol
Exact Mass594.20
IUPAC Nameethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C34H30N2O8/c1-5-42-33(40)34(19-35)29-17-13-22-8-6-7-9-26(22)36(29)31(32(39)23-10-14-25(15-11-23)43-20(2)37)30(34)24-12-16-27(44-21(3)38)28(18-24)41-4/h6-18,29-31H,5H2,1-4H3/t29-,30-,31+,34-/m0/s1
InChIKeyQMHDHWVBSKKDIG-YIRKGERQSA-N
XLogP4.87
TPSA132.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 100832263) is ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is QMHDHWVBSKKDIG-YIRKGERQSA-N. The full InChI is InChI=1S/C34H30N2O8/c1-5-42-33(40)34(19-35)29-17-13-22-8-6-7-9-26(22)36(29)31(32(39)23-10-14-25(15-11-23)43-20(2)37)30(34)24-12-16-27(44-21(3)38)28(18-24)41-4/h6-18,29-31H,5H2,1-4H3/t29-,30-,31+,34-/m0/s1.
What are the key properties of ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 594.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 100832263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).