(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C19H28N4O2 — CID 131685257

IUPAC(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(CCc1ccc[nH]1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C19H28N4O2/c24-18(6-5-16-4-3-7-20-16)23-13-15-12-22(19(25)17(15)14-23)11-10-21-8-1-2-9-21/h3-4,7,15,17,20H,1-2,5-6,8-14H2/t15-,17+/m1/s1
InChIKeyKOLMQKYNIADAIK-WBVHZDCISA-N
MW344.46 g/mol
LogP0.96
Rot. Bonds6

About (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131685257) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131685257
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(CCc1ccc[nH]1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C19H28N4O2/c24-18(6-5-16-4-3-7-20-16)23-13-15-12-22(19(25)17(15)14-23)11-10-21-8-1-2-9-21/h3-4,7,15,17,20H,1-2,5-6,8-14H2/t15-,17+/m1/s1
InChIKeyKOLMQKYNIADAIK-WBVHZDCISA-N
XLogP0.96
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 125243136
(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131685342
1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one
CID 115277012
4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131690775
1-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 97402113
methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
CID 97402036
3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110808352
1-[4-(1H-pyrrol-2-yl)butanoyl]piperidin-3-one
CID 115277163
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131688296
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 28786188

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131685257) is (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(CCc1ccc[nH]1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is KOLMQKYNIADAIK-WBVHZDCISA-N. The full InChI is InChI=1S/C19H28N4O2/c24-18(6-5-16-4-3-7-20-16)23-13-15-12-22(19(25)17(15)14-23)11-10-21-8-1-2-9-21/h3-4,7,15,17,20H,1-2,5-6,8-14H2/t15-,17+/m1/s1.
What are the key properties of (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 344.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131685257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).