(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide

C33H33N3O3 — CID 56589053

IUPAC(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4c(-c5ccccc5)cccc34)[C@@H]2C[C@@H]1N(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H33N3O3/c1-21(37)30-27(35(2)29(38)17-16-22-10-5-3-6-11-22)20-28-32-26(18-19-36(28)33(30)39)25-15-9-14-24(31(25)34-32)23-12-7-4-8-13-23/h3-17,21,27-28,30,34,37H,18-20H2,1-2H3/b17-16+/t21-,27-,28-,30-/m0/s1
InChIKeyMECUSQAIGSXPQC-BJYQBBBCSA-N
MW519.65 g/mol
LogP5.20
Rot. Bonds5

About (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide

(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide (PubChem CID 56589053) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide
PubChem CID56589053
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4c(-c5ccccc5)cccc34)[C@@H]2C[C@@H]1N(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H33N3O3/c1-21(37)30-27(35(2)29(38)17-16-22-10-5-3-6-11-22)20-28-32-26(18-19-36(28)33(30)39)25-15-9-14-24(31(25)34-32)23-12-7-4-8-13-23/h3-17,21,27-28,30,34,37H,18-20H2,1-2H3/b17-16+/t21-,27-,28-,30-/m0/s1
InChIKeyMECUSQAIGSXPQC-BJYQBBBCSA-N
XLogP5.20
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide (CID 56589053) is (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide is C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4c(-c5ccccc5)cccc34)[C@@H]2C[C@@H]1N(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide?
The InChIKey is MECUSQAIGSXPQC-BJYQBBBCSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-21(37)30-27(35(2)29(38)17-16-22-10-5-3-6-11-22)20-28-32-26(18-19-36(28)33(30)39)25-15-9-14-24(31(25)34-32)23-12-7-4-8-13-23/h3-17,21,27-28,30,34,37H,18-20H2,1-2H3/b17-16+/t21-,27-,28-,30-/m0/s1.
What are the key properties of (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide?
(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide has a molecular weight of 519.65 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 56589053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).