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

C18H26N4O3 — CID 72918146

IUPAC(3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1[nH]cnc1CN1C[C@@H]2CN(C(=O)CCC3CC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H26N4O3/c1-12-15(20-11-19-12)8-21-6-14-7-22(10-18(14,9-21)17(24)25)16(23)5-4-13-2-3-13/h11,13-14H,2-10H2,1H3,(H,19,20)(H,24,25)/t14-,18-/m1/s1
InChIKeyPQVOHMOECLQDQK-RDTXWAMCSA-N
MW346.43 g/mol
LogP1.25
Rot. Bonds6

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

(3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72918146) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72918146
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1[nH]cnc1CN1C[C@@H]2CN(C(=O)CCC3CC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H26N4O3/c1-12-15(20-11-19-12)8-21-6-14-7-22(10-18(14,9-21)17(24)25)16(23)5-4-13-2-3-13/h11,13-14H,2-10H2,1H3,(H,19,20)(H,24,25)/t14-,18-/m1/s1
InChIKeyPQVOHMOECLQDQK-RDTXWAMCSA-N
XLogP1.25
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-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-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72918146) is (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-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-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1[nH]cnc1CN1C[C@@H]2CN(C(=O)CCC3CC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PQVOHMOECLQDQK-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12-15(20-11-19-12)8-21-6-14-7-22(10-18(14,9-21)17(24)25)16(23)5-4-13-2-3-13/h11,13-14H,2-10H2,1H3,(H,19,20)(H,24,25)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-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, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(3-cyclopropylpropanoyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72918146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).