(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C23H26Cl2N2O2 — CID 131685530

IUPAC(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)Oc1ccccc1CN1CC[C@H]2[C@@H]1CC(=O)N2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H26Cl2N2O2/c1-15(2)29-22-9-4-3-6-16(22)13-26-11-10-20-21(26)12-23(28)27(20)14-17-18(24)7-5-8-19(17)25/h3-9,15,20-21H,10-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyDOVIEWCDMZOATI-SFTDATJTSA-N
MW433.38 g/mol
LogP5.16
Rot. Bonds6

About (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131685530) has the molecular formula C23H26Cl2N2O2 and a molecular weight of 433.38 g/mol. Its IUPAC name is (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131685530
Molecular FormulaC23H26Cl2N2O2
Molecular Weight433.38 g/mol
Exact Mass432.14
IUPAC Name(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)Oc1ccccc1CN1CC[C@H]2[C@@H]1CC(=O)N2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H26Cl2N2O2/c1-15(2)29-22-9-4-3-6-16(22)13-26-11-10-20-21(26)12-23(28)27(20)14-17-18(24)7-5-8-19(17)25/h3-9,15,20-21H,10-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyDOVIEWCDMZOATI-SFTDATJTSA-N
XLogP5.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685476
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685485
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
3,5-dimethyl-4-[(2R)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92732490
(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366345
3-[1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103045
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
1-[4-[(2-propan-2-yloxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224279
1-[(2,6-dichlorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733453

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131685530) is (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)Oc1ccccc1CN1CC[C@H]2[C@@H]1CC(=O)N2Cc1c(Cl)cccc1Cl.
What is the InChIKey of (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is DOVIEWCDMZOATI-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2/c1-15(2)29-22-9-4-3-6-16(22)13-26-11-10-20-21(26)12-23(28)27(20)14-17-18(24)7-5-8-19(17)25/h3-9,15,20-21H,10-14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 433.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131685530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).