(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C17H24N4O3 — CID 97386335

IUPAC(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@@H](CCN2C(=O)c2ccc[nH]2)N1CCN1CCOCC1
InChIInChI=1S/C17H24N4O3/c22-16-12-15-14(20(16)7-6-19-8-10-24-11-9-19)3-5-21(15)17(23)13-2-1-4-18-13/h1-2,4,14-15,18H,3,5-12H2/t14-,15+/m1/s1
InChIKeyGYSKUENJVMZZMQ-CABCVRRESA-N
MW332.40 g/mol
LogP0.16
Rot. Bonds4

About (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97386335) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97386335
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@@H](CCN2C(=O)c2ccc[nH]2)N1CCN1CCOCC1
InChIInChI=1S/C17H24N4O3/c22-16-12-15-14(20(16)7-6-19-8-10-24-11-9-19)3-5-21(15)17(23)13-2-1-4-18-13/h1-2,4,14-15,18H,3,5-12H2/t14-,15+/m1/s1
InChIKeyGYSKUENJVMZZMQ-CABCVRRESA-N
XLogP0.16
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97471026
(3aS,6aR)-1-benzyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124788674
1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690460
(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124914004
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97377550
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155825862
(3aR,6aS)-4-(cyclopropylmethyl)-1-(furan-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97402397
(2S,3S)-1-(2-morpholin-4-ylethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217776
[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133140606
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
CID 115273300
[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrrol-2-yl)methanone
CID 133136346
[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133145120

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97386335) is (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@H]2[C@@H](CCN2C(=O)c2ccc[nH]2)N1CCN1CCOCC1.
What is the InChIKey of (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is GYSKUENJVMZZMQ-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16-12-15-14(20(16)7-6-19-8-10-24-11-9-19)3-5-21(15)17(23)13-2-1-4-18-13/h1-2,4,14-15,18H,3,5-12H2/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 332.40 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97386335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).