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

C15H24N4O2 — CID 50958499

IUPAC(3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCn1ccnc1CN1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H24N4O2/c1-3-5-19-6-4-16-13(19)9-18-8-12-7-17(2)10-15(12,11-18)14(20)21/h4,6,12H,3,5,7-11H2,1-2H3,(H,20,21)/t12-,15-/m0/s1
InChIKeySFXZYUVXPYJCMO-WFASDCNBSA-N
MW292.38 g/mol
LogP0.74
Rot. Bonds5

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

(3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50958499) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50958499
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCn1ccnc1CN1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H24N4O2/c1-3-5-19-6-4-16-13(19)9-18-8-12-7-17(2)10-15(12,11-18)14(20)21/h4,6,12H,3,5,7-11H2,1-2H3,(H,20,21)/t12-,15-/m0/s1
InChIKeySFXZYUVXPYJCMO-WFASDCNBSA-N
XLogP0.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604501
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(1-ethylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50985040
(3aR,6aR)-5-cyclopentyl-2-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72879394
(3R)-N-methyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 99932022
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148
(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459708
(3aS,8aS)-2-(furan-3-ylmethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124820530
(1R,5S)-8-methoxy-3-[(1-propylimidazol-2-yl)methyl]-3-azabicyclo[3.2.1]octane
CID 77098146
(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 56899943
N-[(3R,4R)-4-hydroxy-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 110133205
(1-methylimidazol-2-yl)-[1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 70740554
(2S)-N,N,2-trimethyl-4-[(1-propylimidazol-2-yl)methyl]morpholine-2-carboxamide
CID 124948546

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50958499) is (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCn1ccnc1CN1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SFXZYUVXPYJCMO-WFASDCNBSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-3-5-19-6-4-16-13(19)9-18-8-12-7-17(2)10-15(12,11-18)14(20)21/h4,6,12H,3,5,7-11H2,1-2H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50958499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).