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

C20H27N3O5S — CID 54662031

IUPAC(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N(S(C)(=O)=O)[C@H]21
InChIInChI=1S/C20H27N3O5S/c1-3-5-12-8-9-16-17-14(10-22(16)20(12)26)15(11-24)18(23(17)29(2,27)28)19(25)21-13-6-4-7-13/h3,5,8-9,13-15,17-18,24H,4,6-7,10-11H2,1-2H3,(H,21,25)/b5-3-/t14-,15-,17+,18-/m1/s1
InChIKeyPAYAOWLRSKMCTG-XOXLRFGTSA-N
MW421.52 g/mol
LogP0.47
Rot. Bonds5

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

(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54662031) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54662031
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N(S(C)(=O)=O)[C@H]21
InChIInChI=1S/C20H27N3O5S/c1-3-5-12-8-9-16-17-14(10-22(16)20(12)26)15(11-24)18(23(17)29(2,27)28)19(25)21-13-6-4-7-13/h3,5,8-9,13-15,17-18,24H,4,6-7,10-11H2,1-2H3,(H,21,25)/b5-3-/t14-,15-,17+,18-/m1/s1
InChIKeyPAYAOWLRSKMCTG-XOXLRFGTSA-N
XLogP0.47
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-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)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660875
(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
(2S,3S,3aR,9bR)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664057
(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)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663645
(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
CID 54663288
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660644
(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
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662347
(1S,9R,10R,11R)-N-cyclohexyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661834
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664588
(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662065

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54662031) is (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N(S(C)(=O)=O)[C@H]21.
What is the InChIKey of (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is PAYAOWLRSKMCTG-XOXLRFGTSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-3-5-12-8-9-16-17-14(10-22(16)20(12)26)15(11-24)18(23(17)29(2,27)28)19(25)21-13-6-4-7-13/h3,5,8-9,13-15,17-18,24H,4,6-7,10-11H2,1-2H3,(H,21,25)/b5-3-/t14-,15-,17+,18-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54662031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).