(3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione

C22H22Cl2N2O2 — CID 90371776

IUPAC(3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione
SMILESCC(C)N1C(=O)[C@@H]2CCC(=O)N2[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O2/c1-13(2)25-20(14-6-8-16(23)9-7-14)21(15-4-3-5-17(24)12-15)26-18(22(25)28)10-11-19(26)27/h3-9,12-13,18,20-21H,10-11H2,1-2H3/t18-,20+,21-/m0/s1
InChIKeyVFQSDHHWNIJHMY-TYPHKJRUSA-N
MW417.34 g/mol
LogP5.02
Rot. Bonds3

About (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione

(3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione (PubChem CID 90371776) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione
PubChem CID90371776
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name(3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione
SMILESCC(C)N1C(=O)[C@@H]2CCC(=O)N2[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O2/c1-13(2)25-20(14-6-8-16(23)9-7-14)21(15-4-3-5-17(24)12-15)26-18(22(25)28)10-11-19(26)27/h3-9,12-13,18,20-21H,10-11H2,1-2H3/t18-,20+,21-/m0/s1
InChIKeyVFQSDHHWNIJHMY-TYPHKJRUSA-N
XLogP5.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione (CID 90371776) is (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione is CC(C)N1C(=O)[C@@H]2CCC(=O)N2[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione?
The InChIKey is VFQSDHHWNIJHMY-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-13(2)25-20(14-6-8-16(23)9-7-14)21(15-4-3-5-17(24)12-15)26-18(22(25)28)10-11-19(26)27/h3-9,12-13,18,20-21H,10-11H2,1-2H3/t18-,20+,21-/m0/s1.
What are the key properties of (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione?
(3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione has a molecular weight of 417.34 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,8aS)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 90371776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).