1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

C22H30N4O3 — CID 171914960

IUPAC1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H30N4O3/c1-24-11-16(10-23-24)12-25-13-18-14-26(21(27)8-9-28-2)22(20(18)15-25)17-4-6-19(29-3)7-5-17/h4-7,10-11,18,20,22H,8-9,12-15H2,1-3H3/t18-,20-,22-/m0/s1
InChIKeySGYRUQHYHPHPHM-VCOUNFBDSA-N
MW398.51 g/mol
LogP2.10
Rot. Bonds7

About 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (PubChem CID 171914960) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
PubChem CID171914960
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H30N4O3/c1-24-11-16(10-23-24)12-25-13-18-14-26(21(27)8-9-28-2)22(20(18)15-25)17-4-6-19(29-3)7-5-17/h4-7,10-11,18,20,22H,8-9,12-15H2,1-3H3/t18-,20-,22-/m0/s1
InChIKeySGYRUQHYHPHPHM-VCOUNFBDSA-N
XLogP2.10
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (CID 171914960) is 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is COCCC(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The InChIKey is SGYRUQHYHPHPHM-VCOUNFBDSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24-11-16(10-23-24)12-25-13-18-14-26(21(27)8-9-28-2)22(20(18)15-25)17-4-6-19(29-3)7-5-17/h4-7,10-11,18,20,22H,8-9,12-15H2,1-3H3/t18-,20-,22-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one has a molecular weight of 398.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 171914960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).