methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate

C28H33NO6 — CID 135001643

IUPACmethyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)[C@](C)(C(=O)OC)N2CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C28H33NO6/c1-6-35-24(30)13-12-20-25(18-10-8-7-9-11-18)28(2,27(31)34-5)29-15-14-19-16-22(32-3)23(33-4)17-21(19)26(20)29/h7-13,16-17,20,25-26H,6,14-15H2,1-5H3/b13-12+/t20-,25-,26-,28-/m1/s1
InChIKeyRXYYTSNRMMLNLP-NINDZOCOSA-N
MW479.57 g/mol
LogP4.07
Rot. Bonds7

About methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 135001643) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID135001643
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Namemethyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)[C@](C)(C(=O)OC)N2CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C28H33NO6/c1-6-35-24(30)13-12-20-25(18-10-8-7-9-11-18)28(2,27(31)34-5)29-15-14-19-16-22(32-3)23(33-4)17-21(19)26(20)29/h7-13,16-17,20,25-26H,6,14-15H2,1-5H3/b13-12+/t20-,25-,26-,28-/m1/s1
InChIKeyRXYYTSNRMMLNLP-NINDZOCOSA-N
XLogP4.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 135001643) is methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)[C@](C)(C(=O)OC)N2CCc3cc(OC)c(OC)cc3[C@@H]12.
What is the InChIKey of methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is RXYYTSNRMMLNLP-NINDZOCOSA-N. The full InChI is InChI=1S/C28H33NO6/c1-6-35-24(30)13-12-20-25(18-10-8-7-9-11-18)28(2,27(31)34-5)29-15-14-19-16-22(32-3)23(33-4)17-21(19)26(20)29/h7-13,16-17,20,25-26H,6,14-15H2,1-5H3/b13-12+/t20-,25-,26-,28-/m1/s1.
What are the key properties of methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 135001643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).