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

C16H22N4O2 — CID 72914058

IUPAC(3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(c3ncnc4c3CCC4)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H22N4O2/c1-19-6-5-11-7-20(9-16(11,8-19)15(21)22)14-12-3-2-4-13(12)17-10-18-14/h10-11H,2-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
InChIKeyNONQXFUZCHEMMK-ZBEGNZNMSA-N
MW302.38 g/mol
LogP0.81
Rot. Bonds2

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

(3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72914058) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72914058
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(c3ncnc4c3CCC4)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H22N4O2/c1-19-6-5-11-7-20(9-16(11,8-19)15(21)22)14-12-3-2-4-13(12)17-10-18-14/h10-11H,2-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
InChIKeyNONQXFUZCHEMMK-ZBEGNZNMSA-N
XLogP0.81
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]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-(6,7-dihydro-5H-cyclopenta[d]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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72914058) is (3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]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-(6,7-dihydro-5H-cyclopenta[d]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-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(c3ncnc4c3CCC4)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is NONQXFUZCHEMMK-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-19-6-5-11-7-20(9-16(11,8-19)15(21)22)14-12-3-2-4-13(12)17-10-18-14/h10-11H,2-9H2,1H3,(H,21,22)/t11-,16-/m0/s1.
What are the key properties of (3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72914058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).