(3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C15H23N5O3 — CID 72910293

IUPAC(3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(c3cc(NCCO)ncn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H23N5O3/c1-19-4-2-11-7-20(9-15(11,8-19)14(22)23)13-6-12(16-3-5-21)17-10-18-13/h6,10-11,21H,2-5,7-9H2,1H3,(H,22,23)(H,16,17,18)/t11-,15-/m0/s1
InChIKeySNYJSXRCIMCFPW-NHYWBVRUSA-N
MW321.38 g/mol
LogP-0.28
Rot. Bonds5

About (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72910293) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72910293
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name(3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(c3cc(NCCO)ncn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H23N5O3/c1-19-4-2-11-7-20(9-15(11,8-19)14(22)23)13-6-12(16-3-5-21)17-10-18-13/h6,10-11,21H,2-5,7-9H2,1H3,(H,22,23)(H,16,17,18)/t11-,15-/m0/s1
InChIKeySNYJSXRCIMCFPW-NHYWBVRUSA-N
XLogP-0.28
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72910293) is (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(c3cc(NCCO)ncn3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is SNYJSXRCIMCFPW-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-19-4-2-11-7-20(9-15(11,8-19)14(22)23)13-6-12(16-3-5-21)17-10-18-13/h6,10-11,21H,2-5,7-9H2,1H3,(H,22,23)(H,16,17,18)/t11-,15-/m0/s1.
What are the key properties of (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72910293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).