(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

C26H24ClN5O3 — CID 137105931

IUPAC(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
SMILESCOc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nn21
InChIInChI=1S/C26H24ClN5O3/c1-35-22-9-5-4-8-19(22)21-14-20(15-10-12-16(27)13-11-15)28-25-29-26(30-32(21)25)31-23(33)17-6-2-3-7-18(17)24(31)34/h2-5,8-13,17-18,20-21H,6-7,14H2,1H3,(H,28,29,30)/t17-,18-,20-,21+/m1/s1
InChIKeyRAZORPDCNBPKQT-UKAVVXHISA-N
MW489.96 g/mol
LogP4.54
Rot. Bonds4

About (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

(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 (PubChem CID 137105931) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137105931
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name(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
SMILESCOc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nn21
InChIInChI=1S/C26H24ClN5O3/c1-35-22-9-5-4-8-19(22)21-14-20(15-10-12-16(27)13-11-15)28-25-29-26(30-32(21)25)31-23(33)17-6-2-3-7-18(17)24(31)34/h2-5,8-13,17-18,20-21H,6-7,14H2,1H3,(H,28,29,30)/t17-,18-,20-,21+/m1/s1
InChIKeyRAZORPDCNBPKQT-UKAVVXHISA-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 (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 with MolForge

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Related Compounds

(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
(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
(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-(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
(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-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
(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,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
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
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682881
1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 135603125
1-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 4585478

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nn21.
What is the InChIKey of (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?
The InChIKey is RAZORPDCNBPKQT-UKAVVXHISA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-35-22-9-5-4-8-19(22)21-14-20(15-10-12-16(27)13-11-15)28-25-29-26(30-32(21)25)31-23(33)17-6-2-3-7-18(17)24(31)34/h2-5,8-13,17-18,20-21H,6-7,14H2,1H3,(H,28,29,30)/t17-,18-,20-,21+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 137105931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).