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

C22H27N3O6S — CID 54661505

IUPAC(2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-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(-c4cccc(OC)c4)c3=O)[C@H]2N1S(C)(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-4-23-21(27)20-17(12-26)16-11-24-18(19(16)25(20)32(3,29)30)9-8-15(22(24)28)13-6-5-7-14(10-13)31-2/h5-10,16-17,19-20,26H,4,11-12H2,1-3H3,(H,23,27)/t16-,17-,19+,20-/m1/s1
InChIKeyIPDOLSJWAGUXKW-IZBJGVDFSA-N
MW461.54 g/mol
LogP0.58
Rot. Bonds6

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

(2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54661505) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54661505
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name(2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-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(-c4cccc(OC)c4)c3=O)[C@H]2N1S(C)(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-4-23-21(27)20-17(12-26)16-11-24-18(19(16)25(20)32(3,29)30)9-8-15(22(24)28)13-6-5-7-14(10-13)31-2/h5-10,16-17,19-20,26H,4,11-12H2,1-3H3,(H,23,27)/t16-,17-,19+,20-/m1/s1
InChIKeyIPDOLSJWAGUXKW-IZBJGVDFSA-N
XLogP0.58
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660881
methyl (2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663054
(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
(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
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664536
(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
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-5-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663063
(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
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(2-cyclopropylacetyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664770
(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
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660785
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663617

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54661505) is (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-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(-c4cccc(OC)c4)c3=O)[C@H]2N1S(C)(=O)=O.
What is the InChIKey of (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is IPDOLSJWAGUXKW-IZBJGVDFSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-23-21(27)20-17(12-26)16-11-24-18(19(16)25(20)32(3,29)30)9-8-15(22(24)28)13-6-5-7-14(10-13)31-2/h5-10,16-17,19-20,26H,4,11-12H2,1-3H3,(H,23,27)/t16-,17-,19+,20-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54661505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).