(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C26H28N4O3 — CID 54663153

IUPAC(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C26H28N4O3/c1-2-28-25(32)24-21(16-31)20-15-29-22(23(20)30(24)14-17-6-4-3-5-7-17)9-8-19(26(29)33)18-10-12-27-13-11-18/h3-13,20-21,23-24,31H,2,14-16H2,1H3,(H,28,32)/t20-,21-,23+,24-/m1/s1
InChIKeyAZMINGBCLGHKON-CJTFWIGWSA-N
MW444.54 g/mol
LogP2.21
Rot. Bonds6

About (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54663153) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54663153
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C26H28N4O3/c1-2-28-25(32)24-21(16-31)20-15-29-22(23(20)30(24)14-17-6-4-3-5-7-17)9-8-19(26(29)33)18-10-12-27-13-11-18/h3-13,20-21,23-24,31H,2,14-16H2,1H3,(H,28,32)/t20-,21-,23+,24-/m1/s1
InChIKeyAZMINGBCLGHKON-CJTFWIGWSA-N
XLogP2.21
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661964
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663904
(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664300
methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662299
(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663886
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660948
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-N-ethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663675
(1S,9R,10R,11R)-N-benzyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663159
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(pyrimidin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663791
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661003
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663614
(2R,3R,3aS,9bS)-N-cyclohexyl-1-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663327

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54663153) is (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1.
What is the InChIKey of (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is AZMINGBCLGHKON-CJTFWIGWSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-28-25(32)24-21(16-31)20-15-29-22(23(20)30(24)14-17-6-4-3-5-7-17)9-8-19(26(29)33)18-10-12-27-13-11-18/h3-13,20-21,23-24,31H,2,14-16H2,1H3,(H,28,32)/t20-,21-,23+,24-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54663153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).