[(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

C24H29N3O2 — CID 171908837

IUPAC[(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
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C3CCOCC3)C[C@H]2CN1C(=O)c1cccnc1
InChIInChI=1S/C24H29N3O2/c1-17-5-2-3-7-21(17)23-22-16-26(20-8-11-29-12-9-20)14-19(22)15-27(23)24(28)18-6-4-10-25-13-18/h2-7,10,13,19-20,22-23H,8-9,11-12,14-16H2,1H3/t19-,22-,23+/m0/s1
InChIKeyKKVBZDUNMLEPHZ-AJSBUHFISA-N
MW391.51 g/mol
LogP3.31
Rot. Bonds3

About [(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

[(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 (PubChem CID 171908837) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171908837
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name[(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
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C3CCOCC3)C[C@H]2CN1C(=O)c1cccnc1
InChIInChI=1S/C24H29N3O2/c1-17-5-2-3-7-21(17)23-22-16-26(20-8-11-29-12-9-20)14-19(22)15-27(23)24(28)18-6-4-10-25-13-18/h2-7,10,13,19-20,22-23H,8-9,11-12,14-16H2,1H3/t19-,22-,23+/m0/s1
InChIKeyKKVBZDUNMLEPHZ-AJSBUHFISA-N
XLogP3.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 170509065
[(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
(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
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
2,6-diazabicyclo[3.2.2]nonan-6-yl(pyridin-3-yl)methanone
CID 117050381
(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
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
[(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
[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
CID 171385971
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912361
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccccc1[C@@H]1[C@H]2CN(C3CCOCC3)C[C@H]2CN1C(=O)c1cccnc1.
What is the InChIKey of [(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?
The InChIKey is KKVBZDUNMLEPHZ-AJSBUHFISA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17-5-2-3-7-21(17)23-22-16-26(20-8-11-29-12-9-20)14-19(22)15-27(23)24(28)18-6-4-10-25-13-18/h2-7,10,13,19-20,22-23H,8-9,11-12,14-16H2,1H3/t19-,22-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 391.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171908837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).