methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

C26H28N2O5 — CID 54662485

IUPACmethyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)CC1CC1
InChIInChI=1S/C26H28N2O5/c1-33-26(32)24-20(15-29)19-14-27-21(23(19)28(24)22(30)13-17-7-8-17)12-11-18(25(27)31)10-9-16-5-3-2-4-6-16/h2-6,9-12,17,19-20,23-24,29H,7-8,13-15H2,1H3/b10-9+/t19-,20-,23+,24-/m0/s1
InChIKeyJJLFVJLDWGIJCT-STSBTQPBSA-N
MW448.52 g/mol
LogP2.48
Rot. Bonds6

About methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (PubChem CID 54662485) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
PubChem CID54662485
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)CC1CC1
InChIInChI=1S/C26H28N2O5/c1-33-26(32)24-20(15-29)19-14-27-21(23(19)28(24)22(30)13-17-7-8-17)12-11-18(25(27)31)10-9-16-5-3-2-4-6-16/h2-6,9-12,17,19-20,23-24,29H,7-8,13-15H2,1H3/b10-9+/t19-,20-,23+,24-/m0/s1
InChIKeyJJLFVJLDWGIJCT-STSBTQPBSA-N
XLogP2.48
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662461
methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663274
(2S,3S,3aR,9bR)-N-cyclohexyl-3-(hydroxymethyl)-1-methyl-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661709
(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660975
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54660917
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 139031942
(2S,3S,3aR,9bR)-1-acetyl-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664713
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662492
(2S,3S,3aR,9bR)-2-(4-benzylpiperidine-1-carbonyl)-3-(hydroxymethyl)-1-methyl-7-prop-1-enyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 139032161
methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664326
methyl (2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662502
methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664251

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The IUPAC name of methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (CID 54662485) is methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)CC1CC1.
What is the InChIKey of methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The InChIKey is JJLFVJLDWGIJCT-STSBTQPBSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-33-26(32)24-20(15-29)19-14-27-21(23(19)28(24)22(30)13-17-7-8-17)12-11-18(25(27)31)10-9-16-5-3-2-4-6-16/h2-6,9-12,17,19-20,23-24,29H,7-8,13-15H2,1H3/b10-9+/t19-,20-,23+,24-/m0/s1.
What are the key properties of methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is sourced from PubChem (CID 54662485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).