(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C24H23Cl2N5O2 — CID 56859104

IUPAC(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12
InChIInChI=1S/C24H23Cl2N5O2/c25-17-6-4-15(5-7-17)8-21-24(33)30-14-19(10-22(30)23(32)29-21)27-11-16-12-28-31(13-16)20-3-1-2-18(26)9-20/h1-7,9,12-13,19,21-22,27H,8,10-11,14H2,(H,29,32)/t19-,21-,22-/m0/s1
InChIKeyYPTKUTRWBSRGFF-BVSLBCMMSA-N
MW484.39 g/mol
LogP2.98
Rot. Bonds6

About (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56859104) has the molecular formula C24H23Cl2N5O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56859104
Molecular FormulaC24H23Cl2N5O2
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12
InChIInChI=1S/C24H23Cl2N5O2/c25-17-6-4-15(5-7-17)8-21-24(33)30-14-19(10-22(30)23(32)29-21)27-11-16-12-28-31(13-16)20-3-1-2-18(26)9-20/h1-7,9,12-13,19,21-22,27H,8,10-11,14H2,(H,29,32)/t19-,21-,22-/m0/s1
InChIKeyYPTKUTRWBSRGFF-BVSLBCMMSA-N
XLogP2.98
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(4-(2-((1H-pyrazol-1-yl)methyl)phenyl)piperazin-1-yl)((3S,4R)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44444438
[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 70683558
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 90232249
1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 90232267
N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 156600407
1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-((1-methyl-1H-pyrazol-3-yl)methyl)piperidine-4-carboxamide
CID 66571335
2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide
CID 86581315
US11274090, Example 5 Isomer 1
CID 139426238
US11274090, Example 3 Isomer 1
CID 156293330
US11802122, Example 80A
CID 162509780
US20230312528, Example 80A
CID 162520803
US20230312528, Example 80B
CID 162520823

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56859104) is (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YPTKUTRWBSRGFF-BVSLBCMMSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2/c25-17-6-4-15(5-7-17)8-21-24(33)30-14-19(10-22(30)23(32)29-21)27-11-16-12-28-31(13-16)20-3-1-2-18(26)9-20/h1-7,9,12-13,19,21-22,27H,8,10-11,14H2,(H,29,32)/t19-,21-,22-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 484.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56859104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).