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

C17H24N4O4 — CID 72917864

IUPAC(3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C17H24N4O4/c1-10(2)13-18-6-12(14(22)19-13)15(23)21-7-11-4-5-20(3)8-17(11,9-21)16(24)25/h6,10-11H,4-5,7-9H2,1-3H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1
InChIKeyIYISGKGEBAXDGW-GTNSWQLSSA-N
MW348.40 g/mol
LogP0.37
Rot. Bonds3

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

(3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72917864) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72917864
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C17H24N4O4/c1-10(2)13-18-6-12(14(22)19-13)15(23)21-7-11-4-5-20(3)8-17(11,9-21)16(24)25/h6,10-11H,4-5,7-9H2,1-3H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1
InChIKeyIYISGKGEBAXDGW-GTNSWQLSSA-N
XLogP0.37
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72917864) is (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CC(C)c1ncc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)c(=O)[nH]1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is IYISGKGEBAXDGW-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-10(2)13-18-6-12(14(22)19-13)15(23)21-7-11-4-5-20(3)8-17(11,9-21)16(24)25/h6,10-11H,4-5,7-9H2,1-3H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72917864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).