(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H20ClN5O2 — CID 136688990

IUPAC(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H20ClN5O2/c26-17-12-10-15(11-13-17)20-14-21(16-6-2-1-3-7-16)31-24(27-20)28-25(29-31)30-22(32)18-8-4-5-9-19(18)23(30)33/h1-7,10-14,18-19,21H,8-9H2,(H,27,28,29)/t18-,19-,21-/m1/s1
InChIKeyPCOJKVRIJLMSTL-SFHLNBCPSA-N
MW457.92 g/mol
LogP4.44
Rot. Bonds3

About (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 136688990) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID136688990
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H20ClN5O2/c26-17-12-10-15(11-13-17)20-14-21(16-6-2-1-3-7-16)31-24(27-20)28-25(29-31)30-22(32)18-8-4-5-9-19(18)23(30)33/h1-7,10-14,18-19,21H,8-9H2,(H,27,28,29)/t18-,19-,21-/m1/s1
InChIKeyPCOJKVRIJLMSTL-SFHLNBCPSA-N
XLogP4.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 136899173
1-[(7S)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 136912620
1-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 3075113
2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
CID 3697010
1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 662550
1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 1287313
(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
2-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2951841
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135760984
N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
CID 135970470

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 136688990) is (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PCOJKVRIJLMSTL-SFHLNBCPSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c26-17-12-10-15(11-13-17)20-14-21(16-6-2-1-3-7-16)31-24(27-20)28-25(29-31)30-22(32)18-8-4-5-9-19(18)23(30)33/h1-7,10-14,18-19,21H,8-9H2,(H,27,28,29)/t18-,19-,21-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 457.92 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 136688990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).