(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

C26H27N3O3 — CID 54664029

IUPAC(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1N[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@H]1CO
InChIInChI=1S/C26H27N3O3/c30-16-21-20-15-29-22(12-11-19(26(29)32)18-9-5-2-6-10-18)23(20)28-24(21)25(31)27-14-13-17-7-3-1-4-8-17/h1-12,20-21,23-24,28,30H,13-16H2,(H,27,31)/t20-,21-,23+,24-/m1/s1
InChIKeyDICKOTKFOVLBDH-CJTFWIGWSA-N
MW429.52 g/mol
LogP2.13
Rot. Bonds6

About (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54664029) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54664029
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1N[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@H]1CO
InChIInChI=1S/C26H27N3O3/c30-16-21-20-15-29-22(12-11-19(26(29)32)18-9-5-2-6-10-18)23(20)28-24(21)25(31)27-14-13-17-7-3-1-4-8-17/h1-12,20-21,23-24,28,30H,13-16H2,(H,27,31)/t20-,21-,23+,24-/m1/s1
InChIKeyDICKOTKFOVLBDH-CJTFWIGWSA-N
XLogP2.13
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662213
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 139032012
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-pyridin-4-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664034
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662138
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662136
(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
(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
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664718
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664673
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
(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
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-methyl-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661982

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (CID 54664029) is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is O=C(NCCc1ccccc1)[C@@H]1N[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@H]1CO.
What is the InChIKey of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is DICKOTKFOVLBDH-CJTFWIGWSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-16-21-20-15-29-22(12-11-19(26(29)32)18-9-5-2-6-10-18)23(20)28-24(21)25(31)27-14-13-17-7-3-1-4-8-17/h1-12,20-21,23-24,28,30H,13-16H2,(H,27,31)/t20-,21-,23+,24-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54664029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).