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

C26H25ClN6O2 — CID 126461390

IUPAC(3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12
InChIInChI=1S/C26H25ClN6O2/c27-18-4-3-5-20(9-18)33-14-16(12-30-33)11-28-19-10-24-25(34)31-23(26(35)32(24)15-19)8-17-13-29-22-7-2-1-6-21(17)22/h1-7,9,12-14,19,23-24,28-29H,8,10-11,15H2,(H,31,34)/t19-,23-,24-/m0/s1
InChIKeyTWWDFLOLEOBCGR-IGKWTDBASA-N
MW488.98 g/mol
LogP2.81
Rot. Bonds6

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

(3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461390) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461390
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name(3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12
InChIInChI=1S/C26H25ClN6O2/c27-18-4-3-5-20(9-18)33-14-16(12-30-33)11-28-19-10-24-25(34)31-23(26(35)32(24)15-19)8-17-13-29-22-7-2-1-6-21(17)22/h1-7,9,12-14,19,23-24,28-29H,8,10-11,15H2,(H,31,34)/t19-,23-,24-/m0/s1
InChIKeyTWWDFLOLEOBCGR-IGKWTDBASA-N
XLogP2.81
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461390) is (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is TWWDFLOLEOBCGR-IGKWTDBASA-N. The full InChI is InChI=1S/C26H25ClN6O2/c27-18-4-3-5-20(9-18)33-14-16(12-30-33)11-28-19-10-24-25(34)31-23(26(35)32(24)15-19)8-17-13-29-22-7-2-1-6-21(17)22/h1-7,9,12-14,19,23-24,28-29H,8,10-11,15H2,(H,31,34)/t19-,23-,24-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 488.98 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).