[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

C19H28N2O2 — CID 133127432

IUPAC[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN1CC[C@@H]2CN(C(=O)c3cccc(CCC(C)(C)O)c3)C[C@@H]21
InChIInChI=1S/C19H28N2O2/c1-19(2,23)9-7-14-5-4-6-15(11-14)18(22)21-12-16-8-10-20(3)17(16)13-21/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyKLYYINIKOHNHIV-SJORKVTESA-N
MW316.44 g/mol
LogP2.17
Rot. Bonds4

About [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 133127432) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID133127432
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN1CC[C@@H]2CN(C(=O)c3cccc(CCC(C)(C)O)c3)C[C@@H]21
InChIInChI=1S/C19H28N2O2/c1-19(2,23)9-7-14-5-4-6-15(11-14)18(22)21-12-16-8-10-20(3)17(16)13-21/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyKLYYINIKOHNHIV-SJORKVTESA-N
XLogP2.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95860613
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone
CID 136582462
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 70770536
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 95867561
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
CID 70742075
[(3R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95891625

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 133127432) is [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CN1CC[C@@H]2CN(C(=O)c3cccc(CCC(C)(C)O)c3)C[C@@H]21.
What is the InChIKey of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is KLYYINIKOHNHIV-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,23)9-7-14-5-4-6-15(11-14)18(22)21-12-16-8-10-20(3)17(16)13-21/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 316.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 133127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).