(3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C17H22N4O4 — CID 72924992

IUPAC(3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cnc(C4CC4)[nH]c3=O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H22N4O4/c1-20-5-4-11-7-21(9-17(11,8-20)16(24)25)15(23)12-6-18-13(10-2-3-10)19-14(12)22/h6,10-11H,2-5,7-9H2,1H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1
InChIKeyWVOWMEGPBWFPJH-GTNSWQLSSA-N
MW346.39 g/mol
LogP0.13
Rot. Bonds3

About (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72924992) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72924992
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cnc(C4CC4)[nH]c3=O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H22N4O4/c1-20-5-4-11-7-21(9-17(11,8-20)16(24)25)15(23)12-6-18-13(10-2-3-10)19-14(12)22/h6,10-11H,2-5,7-9H2,1H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1
InChIKeyWVOWMEGPBWFPJH-GTNSWQLSSA-N
XLogP0.13
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-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-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72924992) is (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-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-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3cnc(C4CC4)[nH]c3=O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is WVOWMEGPBWFPJH-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-20-5-4-11-7-21(9-17(11,8-20)16(24)25)15(23)12-6-18-13(10-2-3-10)19-14(12)22/h6,10-11H,2-5,7-9H2,1H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1.
What are the key properties of (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72924992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).