(3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H24ClN5O3 — CID 136752311

IUPAC(3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1
InChIInChI=1S/C26H24ClN5O3/c1-35-16-12-10-15(11-13-16)21-14-22(19-8-4-5-9-20(19)27)32-25(28-21)29-26(30-32)31-23(33)17-6-2-3-7-18(17)24(31)34/h2-5,8-13,17-18,21-22H,6-7,14H2,1H3,(H,28,29,30)/t17-,18-,21+,22-/m0/s1
InChIKeyVMIFNVLNVMYNCT-HXHBTQRASA-N
MW489.96 g/mol
LogP4.54
Rot. Bonds4

About (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 136752311) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID136752311
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name(3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1
InChIInChI=1S/C26H24ClN5O3/c1-35-16-12-10-15(11-13-16)21-14-22(19-8-4-5-9-20(19)27)32-25(28-21)29-26(30-32)31-23(33)17-6-2-3-7-18(17)24(31)34/h2-5,8-13,17-18,21-22H,6-7,14H2,1H3,(H,28,29,30)/t17-,18-,21+,22-/m0/s1
InChIKeyVMIFNVLNVMYNCT-HXHBTQRASA-N
XLogP4.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aS)-2-[(5S,7R)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136752314
2-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4545809
(3aR,7aR)-2-[(5R,7S)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 137105931
(3aS,7aS)-2-[(5S,7R)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136752326
(3aS,7aR)-2-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2013449
(3aS,7aS)-2-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136752264
(5S,7R)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2006757
(3aS,7aR)-2-[(5S,7S)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136800808
2-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3703488
1-[(5S,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 136791742
(3aS,7aS)-2-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136752308
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 136752311) is (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1.
What is the InChIKey of (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VMIFNVLNVMYNCT-HXHBTQRASA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-35-16-12-10-15(11-13-16)21-14-22(19-8-4-5-9-20(19)27)32-25(28-21)29-26(30-32)31-23(33)17-6-2-3-7-18(17)24(31)34/h2-5,8-13,17-18,21-22H,6-7,14H2,1H3,(H,28,29,30)/t17-,18-,21+,22-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 489.96 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(5R,7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 136752311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).