(3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C24H22ClN3O2 — CID 137343633

IUPAC(3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H22ClN3O2/c1-15-23(29)27-12-4-5-18(27)14-28(15)24(30)20-13-22(16-8-10-17(25)11-9-16)26-21-7-3-2-6-19(20)21/h2-3,6-11,13,15,18H,4-5,12,14H2,1H3/t15-,18-/m1/s1
InChIKeyKNZKZJPNEZYRMU-CRAIPNDOSA-N
MW419.91 g/mol
LogP4.39
Rot. Bonds2

About (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137343633) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137343633
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name(3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H22ClN3O2/c1-15-23(29)27-12-4-5-18(27)14-28(15)24(30)20-13-22(16-8-10-17(25)11-9-16)26-21-7-3-2-6-19(20)21/h2-3,6-11,13,15,18H,4-5,12,14H2,1H3/t15-,18-/m1/s1
InChIKeyKNZKZJPNEZYRMU-CRAIPNDOSA-N
XLogP4.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137343633) is (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is KNZKZJPNEZYRMU-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-15-23(29)27-12-4-5-18(27)14-28(15)24(30)20-13-22(16-8-10-17(25)11-9-16)26-21-7-3-2-6-19(20)21/h2-3,6-11,13,15,18H,4-5,12,14H2,1H3/t15-,18-/m1/s1.
What are the key properties of (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 419.91 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-[2-(4-chlorophenyl)quinoline-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137343633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).