(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C15H16N4O3 — CID 56897750

IUPAC(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(Cc3nc4ccccc4[nH]3)C[C@@H]12
InChIInChI=1S/C15H16N4O3/c20-13-9-5-19(8-15(9,7-16-13)14(21)22)6-12-17-10-3-1-2-4-11(10)18-12/h1-4,9H,5-8H2,(H,16,20)(H,17,18)(H,21,22)/t9-,15+/m0/s1
InChIKeyMTXAQFYGDKQAKD-BJOHPYRUSA-N
MW300.32 g/mol
LogP0.20
Rot. Bonds3

About (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56897750) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56897750
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(Cc3nc4ccccc4[nH]3)C[C@@H]12
InChIInChI=1S/C15H16N4O3/c20-13-9-5-19(8-15(9,7-16-13)14(21)22)6-12-17-10-3-1-2-4-11(10)18-12/h1-4,9H,5-8H2,(H,16,20)(H,17,18)(H,21,22)/t9-,15+/m0/s1
InChIKeyMTXAQFYGDKQAKD-BJOHPYRUSA-N
XLogP0.20
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56885703
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
[4-(1H-benzimidazol-2-ylmethyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779827
(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124846890
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 170502505
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56897750) is (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is O=C1NC[C@@]2(C(=O)O)CN(Cc3nc4ccccc4[nH]3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is MTXAQFYGDKQAKD-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-13-9-5-19(8-15(9,7-16-13)14(21)22)6-12-17-10-3-1-2-4-11(10)18-12/h1-4,9H,5-8H2,(H,16,20)(H,17,18)(H,21,22)/t9-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56897750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).