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

C16H24N4O2 — CID 72929148

IUPAC(3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCCc1cncnc1N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H24N4O2/c1-3-4-12-7-17-11-18-14(12)20-8-13-5-6-19(2)9-16(13,10-20)15(21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyXMMKOYBTYRAKQD-BBRMVZONSA-N
MW304.39 g/mol
LogP1.27
Rot. Bonds4

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

(3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72929148) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72929148
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCCc1cncnc1N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H24N4O2/c1-3-4-12-7-17-11-18-14(12)20-8-13-5-6-19(2)9-16(13,10-20)15(21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyXMMKOYBTYRAKQD-BBRMVZONSA-N
XLogP1.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95725537
(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204992
(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980692
2-Piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid
CID 129285761
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 146477823
(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid
CID 160539790
3-Amino-3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]propanoic acid
CID 17606205
3-Amino-3-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]propanoic acid
CID 17606208
(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid
CID 26581763

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72929148) is (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-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-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CCCc1cncnc1N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is XMMKOYBTYRAKQD-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-3-4-12-7-17-11-18-14(12)20-8-13-5-6-19(2)9-16(13,10-20)15(21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,21,22)/t13-,16-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72929148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).