(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

C46H54N6O8 — CID 54661354

IUPAC(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21
InChIInChI=1S/2C23H27N3O4/c2*1-3-5-15-8-9-19-20-17(12-26(19)23(15)29)18(13-27)21(25-20)22(28)24-11-14-6-4-7-16(10-14)30-2/h2*3-10,17-18,20-21,25,27H,11-13H2,1-2H3,(H,24,28)/b5-3+;5-3-/t2*17-,18-,20+,21-/m00/s1
InChIKeyGZTMFBFGJVKLKE-CFCJOGGUSA-N
MW818.97 g/mol
LogP2.92
Rot. Bonds12

About (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54661354) has the molecular formula C46H54N6O8 and a molecular weight of 818.97 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54661354
Molecular FormulaC46H54N6O8
Molecular Weight818.97 g/mol
Exact Mass818.40
IUPAC Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21
InChIInChI=1S/2C23H27N3O4/c2*1-3-5-15-8-9-19-20-17(12-26(19)23(15)29)18(13-27)21(25-20)22(28)24-11-14-6-4-7-16(10-14)30-2/h2*3-10,17-18,20-21,25,27H,11-13H2,1-2H3,(H,24,28)/b5-3+;5-3-/t2*17-,18-,20+,21-/m00/s1
InChIKeyGZTMFBFGJVKLKE-CFCJOGGUSA-N
XLogP2.92
TPSA185.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664533
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661804
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663876
N-[(3-methoxyphenyl)methyl]-5-methyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187981
1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 134793940
(2R,3R,3aS,9bS)-1-benzyl-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-1-benzyl-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663544
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764
(2S)-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50944119
(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9495750
2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119678219
N-[(3-methoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762651

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (CID 54661354) is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is GZTMFBFGJVKLKE-CFCJOGGUSA-N. The full InChI is InChI=1S/2C23H27N3O4/c2*1-3-5-15-8-9-19-20-17(12-26(19)23(15)29)18(13-27)21(25-20)22(28)24-11-14-6-4-7-16(10-14)30-2/h2*3-10,17-18,20-21,25,27H,11-13H2,1-2H3,(H,24,28)/b5-3+;5-3-/t2*17-,18-,20+,21-/m00/s1.
What are the key properties of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 818.97 g/mol, XLogP of 2.92, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(Z)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54661354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).