(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H26N4O3 — CID 50981578

IUPAC(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ncc(CN2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H26N4O3/c1-25-17-19-6-13(7-20-17)8-21-9-14-10-22(15-4-2-3-5-15)12-18(14,11-21)16(23)24/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyWCNUNFRUUPURPZ-RDTXWAMCSA-N
MW346.43 g/mol
LogP1.25
Rot. Bonds5

About (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50981578) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50981578
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ncc(CN2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H26N4O3/c1-25-17-19-6-13(7-20-17)8-21-9-14-10-22(15-4-2-3-5-15)12-18(14,11-21)16(23)24/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyWCNUNFRUUPURPZ-RDTXWAMCSA-N
XLogP1.25
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50981578) is (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1ncc(CN2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WCNUNFRUUPURPZ-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-25-17-19-6-13(7-20-17)8-21-9-14-10-22(15-4-2-3-5-15)12-18(14,11-21)16(23)24/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50981578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).