(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C22H31N3O3 — CID 166616245

IUPAC(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2CN1C(=O)N(C)C
InChIInChI=1S/C22H31N3O3/c1-15-6-4-5-7-18(15)20-19-14-24(21(26)16-8-10-28-11-9-16)12-17(19)13-25(20)22(27)23(2)3/h4-7,16-17,19-20H,8-14H2,1-3H3/t17-,19-,20+/m1/s1
InChIKeyAPKQHUSCHTXKOQ-RLLQIKCJSA-N
MW385.51 g/mol
LogP2.53
Rot. Bonds2

About (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 166616245) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID166616245
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2CN1C(=O)N(C)C
InChIInChI=1S/C22H31N3O3/c1-15-6-4-5-7-18(15)20-19-14-24(21(26)16-8-10-28-11-9-16)12-17(19)13-25(20)22(27)23(2)3/h4-7,16-17,19-20H,8-14H2,1-3H3/t17-,19-,20+/m1/s1
InChIKeyAPKQHUSCHTXKOQ-RLLQIKCJSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride
CID 171325447
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 171385376
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166621782
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 171910594
1-[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 171389133
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554
(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid
CID 171329755
N,N-dimethyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 95293027
[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171386284

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 166616245) is (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2CN1C(=O)N(C)C.
What is the InChIKey of (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is APKQHUSCHTXKOQ-RLLQIKCJSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15-6-4-5-7-18(15)20-19-14-24(21(26)16-8-10-28-11-9-16)12-17(19)13-25(20)22(27)23(2)3/h4-7,16-17,19-20H,8-14H2,1-3H3/t17-,19-,20+/m1/s1.
What are the key properties of (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 166616245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).