(3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one

C23H28N2O2 — CID 10915484

IUPAC(3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one
SMILESO=C1[C@@H]2[C@H](CCN1Cc1ccccc1)[C@H](CCO)CN2Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c26-14-12-20-17-25(16-19-9-5-2-6-10-19)22-21(20)11-13-24(23(22)27)15-18-7-3-1-4-8-18/h1-10,20-22,26H,11-17H2/t20-,21-,22+/m1/s1
InChIKeyXDKQXCHZNBZZOF-VSKRKVRLSA-N
MW364.49 g/mol
LogP2.92
Rot. Bonds6

About (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one

(3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one (PubChem CID 10915484) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one
PubChem CID10915484
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one
SMILESO=C1[C@@H]2[C@H](CCN1Cc1ccccc1)[C@H](CCO)CN2Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c26-14-12-20-17-25(16-19-9-5-2-6-10-19)22-21(20)11-13-24(23(22)27)15-18-7-3-1-4-8-18/h1-10,20-22,26H,11-17H2/t20-,21-,22+/m1/s1
InChIKeyXDKQXCHZNBZZOF-VSKRKVRLSA-N
XLogP2.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one (CID 10915484) is (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one is O=C1[C@@H]2[C@H](CCN1Cc1ccccc1)[C@H](CCO)CN2Cc1ccccc1.
What is the InChIKey of (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XDKQXCHZNBZZOF-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-14-12-20-17-25(16-19-9-5-2-6-10-19)22-21(20)11-13-24(23(22)27)15-18-7-3-1-4-8-18/h1-10,20-22,26H,11-17H2/t20-,21-,22+/m1/s1.
What are the key properties of (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one?
(3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one has a molecular weight of 364.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-1,6-dibenzyl-3-(2-hydroxyethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 10915484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).