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

C22H23N3O4 — CID 54664552

IUPAC(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CC1
InChIInChI=1S/C22H23N3O4/c26-12-16-15-11-24-17(7-4-8-18(24)27)19(15)25(22(29)13-9-10-13)20(16)21(28)23-14-5-2-1-3-6-14/h1-8,13,15-16,19-20,26H,9-12H2,(H,23,28)/t15-,16-,19+,20-/m1/s1
InChIKeyHZMRAVHSNMQGKK-YAJHFMINSA-N
MW393.44 g/mol
LogP1.39
Rot. Bonds4

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

(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54664552) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54664552
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CC1
InChIInChI=1S/C22H23N3O4/c26-12-16-15-11-24-17(7-4-8-18(24)27)19(15)25(22(29)13-9-10-13)20(16)21(28)23-14-5-2-1-3-6-14/h1-8,13,15-16,19-20,26H,9-12H2,(H,23,28)/t15-,16-,19+,20-/m1/s1
InChIKeyHZMRAVHSNMQGKK-YAJHFMINSA-N
XLogP1.39
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
CID 54661669
(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
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-phenyl-1-propanoyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663497
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660901
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(1,3-thiazol-2-yl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664608
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662720
(2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661874
(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664509
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660973
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662636
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662274
(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661721

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54664552) is (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is O=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CC1.
What is the InChIKey of (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is HZMRAVHSNMQGKK-YAJHFMINSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-12-16-15-11-24-17(7-4-8-18(24)27)19(15)25(22(29)13-9-10-13)20(16)21(28)23-14-5-2-1-3-6-14/h1-8,13,15-16,19-20,26H,9-12H2,(H,23,28)/t15-,16-,19+,20-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54664552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).